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Chemical ID: 5998805

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

Chemical ID:

5998805

Name [?]:

2-[4-oxo-1-phenyl-8-(4-tert-butylbenzoyl)-1,3,8-triazaspiro[4.5]dec-3-yl]-N-propyl-acetamide

SMILES [?]:

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

InChi [?]:

InChI=1/C29H38N4O3/c1-5-17-30-25(34)20-32-21-33(24-9-7-6-8-10-24)29(27(32)36)15-18-31(19-16-29)26(35)22-11-13-23(14-12-22)28(2,3)4/h6-14H,5,15-21H2,1-4H3,(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,28,29,30,2,34,33,35,32,36,22,26,23,25,14,18,3,15,17,7,9,21,24,31,5,19,12,27,11,4,16,8,10,6,20,13/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/rA:36cCCCNCOCNCNCCOCCNCCCOCCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s10;s8s11;d12;s11;s14;s15;s16;s11s17;s16;d19;s19;s21;d22;s23;d24;d21s25;s24;s27;s27;s27;s10;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₈N₄O₃
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	14.163
Area:	738.131
Solvation:	-4.2903
Coulombic:	-65.1021

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	490.637
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.9
LogP (Chemaxon):	4.03

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value