ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6010819

CCC(C)CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3ccccc3)c4ccccc4

Chemical ID:

6010819

Name [?]:

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

SMILES [?]:

CCC(C)CNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3ccccc3)c4ccccc4

InChi [?]:

InChI=1/C27H34N4O3/c1-3-21(2)18-28-24(32)19-30-20-31(23-12-8-5-9-13-23)27(26(30)34)14-16-29(17-15-27)25(33)22-10-6-4-7-11-22/h4-13,21H,3,14-20H2,1-2H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,4,2,26,32,25,27,31,33,24,28,30,34,16,20,17,19,5,9,11,3,23,29,7,21,14,13,6,18,10,12,8,22,15/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:34cCCCCCNCOCNCNCCOCCNCCCOCCCCCCCCCCCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;s12;s10s13;d14;s13;s16;s17;s18;s13s19;s18;d21;s21;s23;d24;s25;d26;d23s27;s12;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄N₄O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	2

ZAP Information [?]

Total:	13.2642
Area:	702.312
Solvation:	-4.29355
Coulombic:	-65.1054

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	462.584
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.95
LogP (Chemaxon):	3.2

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