(3R,5S)-1-benzyl-N-(2,3-dihydro-1H-inden-5-yl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 679747
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: [C@H]1(C(=O)N2CCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(Cc2ccccc2)C[C@H](C1)C(=O)N1CCCC1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C27H33N3O2/c31-26(28-25-12-11-21-9-6-10-22(21)16-25)23-15-24(27(32)30-13-4-5-14-30)19-29(18-23)17-20-7-2-1-3-8-20/h1-3,7-8,11-12,16,23-24H,4-6,9-10,13-15,17-19H2,(H,28,31)/t23-,24+/m1/s1
• InChIKey: FZDPYUKZCXHFAD-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N-(2,3-dihydro-1H-inden-5-yl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N-(2,3-dihydro-1H-inden-5-yl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-N-(2,3-dihydro-1H-inden-5-yl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.282755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72284967
• LogD (pH = 7.4): 2.2143211
• Log P: 4.010507
• 摩尔折射率: 129.2296 cm^3
• 极化性: 49.139725 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.23
• LOG S: -5.13
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5