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Chemical ID: 5998625
Chemical ID:
5998625
Name [?]:
2-[8-(3-methoxybenzoyl)-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)c3cccc(c3)OC)c4ccccc4
InChi [?]:
InChI=1/C27H34N4O4/c1-4-20(2)28-24(32)18-30-19-31(22-10-6-5-7-11-22)27(26(30)34)13-15-29(16-14-27)25(33)21-9-8-12-23(17-21)35-3/h5-12,17,20H,4,13-16,18-19H2,1-3H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,4,29,2,33,32,34,24,23,31,35,25,15,19,16,18,27,8,10,3,22,30,26,6,20,13,12,5,17,9,11,7,21,14,28/E:(6,7)(10,11)(13,14)(15,16)/rA:35cCCCCNCOCNCNCCOCCNCCCOCCCCCCOCCCCCCC/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;d25;d22s26;s26;s28;s11;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N4O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.2428 |
Area: | 711.839 |
Solvation: | -5.55318 |
Coulombic: | -70.5545 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 478.583 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.45 |
LogP (Chemaxon): | 2.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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