ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5173431

Chemical ID:

5173431

Name [?]:

3-butyl-8-methyl-1-phenyl-3,8-diazaspiro[4.5]decane-2,4-dione

SMILES [?]:

CCCCN1C(=O)C(C2(C1=O)CCN(CC2)C)c3ccccc3

InChi [?]:

InChI=1/C19H26N2O2/c1-3-4-12-21-17(22)16(15-8-6-5-7-9-15)19(18(21)23)10-13-20(2)14-11-19/h5-9,16H,3-4,10-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,17,2,3,21,20,22,19,23,12,16,4,13,15,18,8,6,10,9,14,5,7,11/E:(6,7)(8,9)(10,11)(13,14)/rA:23cCCCCNCOCCCOCCNCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s5s9;d10;s9;s12;s13;s14;s9s15;s14;s8;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₆N₂O₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	10.0688
Area:	508.913
Solvation:	-2.654
Coulombic:	-31.4505

Bond Count [?]

All:	25
Single:	20
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	314.422
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.02
LogP (Chemaxon):	2.57

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