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Chemical ID: 5998423
Chemical ID:
5998423
Name [?]:
2-[8-(4-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl]-N,N-dimethyl-acetamide
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N2CCC3(CC2)C(=O)N(CN3c4ccccc4)CC(=O)N(C)C
InChi [?]:
InChI=1/C28H36N4O3/c1-4-5-9-22-12-14-23(15-13-22)26(34)30-18-16-28(17-19-30)27(35)31(20-25(33)29(2)3)21-32(28)24-10-7-6-8-11-24/h6-8,10-15H,4-5,9,16-21H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,34,35,2,3,27,26,28,4,25,29,6,10,7,9,15,17,14,18,30,22,5,8,24,31,11,19,16,33,13,21,23,32,12,20/E:(2,3)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:35cCCCCCCCCCCCONCCCCCCONCNCCCCCCCCONCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s13s17;s16;d19;s19;s21;s16s22;s23;s24;d25;s26;d27;d24s28;s21;s30;d31;s31;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N4O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4372 |
Area: | 730.953 |
Solvation: | -4.83663 |
Coulombic: | -59.4978 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 476.611 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.48 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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