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

• ChemBase编号: 616988
• 分子式: C29H38N4O2
• 平均质量: 474.63762
• 单一同位素质量: 474.29947648
• SMILES: [C@H]1(C(=O)N2CC(CC2)N(C)C)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1ccccc1
• Canonical SMILES: CN(C1CCN(C1)C(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C29H38N4O2/c1-31(2)27-13-14-33(20-27)29(35)25-15-24(18-32(19-25)17-21-7-4-3-5-8-21)28(34)30-26-12-11-22-9-6-10-23(22)16-26/h3-5,7-8,11-12,16,24-25,27H,6,9-10,13-15,17-20H2,1-2H3,(H,30,34)/t24-,25+,27?/m1/s1
• InChIKey: QAYRMJYZVJOLSL-SDVJBAMBSA-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-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N-(2,3-dihydro-1H-inden-5-yl)-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-N-(2,3-dihydro-1H-inden-5-yl)-5-{[3-(dimethylamino)-1-pyrrolidinyl]carbonyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.282756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8126013
• LogD (pH = 7.4): 0.34902775
• Log P: 3.571556
• 摩尔折射率: 142.2743 cm^3
• 极化性: 54.352585 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.29
• LOG S: -4.12
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5