ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6008324

CCCCNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3ccc(cc3)Cl)c4ccccc4

Chemical ID:

6008324

Name [?]:

N-butyl-2-[8-(4-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl]-acetamide

SMILES [?]:

CCCCNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3ccc(cc3)Cl)c4ccccc4

InChi [?]:

InChI=1/C26H31ClN4O3/c1-2-3-15-28-23(32)18-30-19-31(22-7-5-4-6-8-22)26(25(30)34)13-16-29(17-14-26)24(33)20-9-11-21(27)12-10-20/h4-12H,2-3,13-19H2,1H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,2,3,32,31,33,30,34,23,27,24,26,15,19,4,16,18,8,10,22,25,29,6,20,13,12,28,5,17,9,11,7,21,14/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/rA:34cCCCCNCOCNCNCCOCCNCCCOCCCCCCClCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s9s12;d13;s12;s15;s16;s17;s12s18;s17;d20;s20;s22;d23;s24;d25;d22s26;s25;s11;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁ClN₄O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	13.6995
Area:	721.066
Solvation:	-4.32711
Coulombic:	-64.7164

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	483.002
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.27
LogP (Chemaxon):	3.31

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value