Chemical ID: 5998596

CCC(C)NC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3ccc4ccccc4c3)c5ccccc5
Chemical ID:
5998596
Name [?]:
2-[8-(2-naphthylcarbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl]-N-sec-butyl-acetamide
SMILES [?]:
CCC(C)NC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3ccc4ccccc4c3)c5ccccc5
InChi [?]:
InChI=1/C30H34N4O3/c1-3-22(2)31-27(35)20-33-21-34(26-11-5-4-6-12-26)30(29(33)37)15-17-32(18-16-30)28(36)25-14-13-23-9-7-8-10-24(23)19-25/h4-14,19,22H,3,15-18,20-21H2,1-2H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,4,2,35,34,36,27,28,26,29,33,37,24,23,15,19,16,18,31,8,10,3,25,30,22,32,6,20,13,12,5,17,9,11,7,21,14/E:(5,6)(11,12)(15,16)(17,18)/rA:37cCCCCNCOCNCNCCOCCNCCCOCCCCCCCCCCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;s9;s10;s11;s9s12;d13;s12;s15;s16;s17;s12s18;s17;d20;s20;s22;d23;s24;s25;d26;s27;d28;d25s29;d22s30;s11;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H34N4O3
All Atoms:37
Heavy Atoms:37
Chiral Atoms:2
ZAP Information [?]
Total:13.9918
Area:735.915
Solvation:-4.40604
Coulombic:-65.1395
Bond Count [?]
All:41
Single:30
Double:11
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:498.616
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.81
LogP (Chemaxon):3.81

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue