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

• ChemBase编号: 514623
• 分子式: C29H38N2O4
• 平均质量: 478.62302
• 单一同位素质量: 478.28315771
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](COc2ccc3c(c2)CCC3)C[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C29H38N2O4/c1-33-27-11-8-21(15-28(27)34-2)17-30-18-22(14-25(19-30)29(32)31-12-3-4-13-31)20-35-26-10-9-23-6-5-7-24(23)16-26/h8-11,15-16,22,25H,3-7,12-14,17-20H2,1-2H3/t22-,25+/m0/s1
• InChIKey: CVOQXNXPRVQNNA-WIOPSUGQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: (3S,5R)-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine
• 别名: (3S,5R)-3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-1-(3,4-dimethoxybenzyl)-5-(1-pyrrolidinylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2842447
• LogD (pH = 7.4): 3.0295522
• Log P: 4.186213
• 摩尔折射率: 138.3542 cm^3
• 极化性: 53.648876 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.97
• LOG S: -3.78
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6