(1R,2S)-N1-butyl-N2-(1H-indol-2-ylmethyl)cyclohexane-1,2-dicarboxamide

• ChemBase ID: 780900
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: [nH]1c(cc2c1cccc2)CNC(=O)[C@@H]1[C@H](C(=O)NCCCC)CCCC1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H29N3O2/c1-2-3-12-22-20(25)17-9-5-6-10-18(17)21(26)23-14-16-13-15-8-4-7-11-19(15)24-16/h4,7-8,11,13,17-18,24H,2-3,5-6,9-10,12,14H2,1H3,(H,22,25)(H,23,26)/t17-,18+/m1/s1
• InChIKey: WJWZAWSWJGPRKD-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N1-butyl-N2-(1H-indol-2-ylmethyl)cyclohexane-1,2-dicarboxamide
• IUPAC Traditional name: (1R,2S)-N1-butyl-N2-(1H-indol-2-ylmethyl)cyclohexane-1,2-dicarboxamide
• Synonyms: (1R*,2S*)-N-butyl-N'-(1H-indol-2-ylmethyl)-1,2-cyclohexanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.312289
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.0135028
• LogD (pH = 7.4): 3.013503
• Log P: 3.013503
• Molar Refractivity: 102.9738 cm^3
• Polarizability: 41.166298 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.42
• LOG S: -3.86
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 7