(3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidine-3-carboxamide

• ChemBase编号: 746860
• 分子式: C31H42N4O4
• 平均质量: 534.68958
• 单一同位素质量: 534.32060584
• SMILES: [C@H]1(C(=O)N2CC(CC2)N(C)C)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](C[C@@H](C1)C(=O)N1CCC(C1)N(C)C)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C31H42N4O4/c1-33(2)27-12-13-35(20-27)31(37)25-15-24(30(36)32-26-10-9-22-6-5-7-23(22)16-26)18-34(19-25)17-21-8-11-28(38-3)29(14-21)39-4/h8-11,14,16,24-25,27H,5-7,12-13,15,17-20H2,1-4H3,(H,32,36)/t24-,25+,27?/m1/s1
• InChIKey: KGHNPLQWNBGEBU-SDVJBAMBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-5-[3-(dimethylamino)pyrrolidine-1-carbonyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-5-{[3-(dimethylamino)-1-pyrrolidinyl]carbonyl}-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 4.95
• LOG S: -3.37
• 极化表面积: 74.35 Å^2

JChem

• 里宾斯基五规则: false
• Acid pKa: 14.282752
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8173323
• LogD (pH = 7.4): 0.57653177
• Log P: 3.2562134
• 摩尔折射率: 155.2007 cm^3
• 极化性: 59.379044 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8