(3R,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 677965
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)CN1CCCC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](CN2CCCC2)C[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H37N3O3/c1-29-22-8-7-19(14-23(22)30-2)15-26-17-20(16-25-9-3-4-10-25)13-21(18-26)24(28)27-11-5-6-12-27/h7-8,14,20-21H,3-6,9-13,15-18H2,1-2H3/t20-,21-/m1/s1
• InChIKey: BLAWAMDZEQRNLL-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: (3R,5R)-1-[(3,4-dimethoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine
• 别名: (3R,5R)-1-(3,4-dimethoxybenzyl)-3-(1-pyrrolidinylcarbonyl)-5-(1-pyrrolidinylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2599344
• LogD (pH = 7.4): -0.6936793
• Log P: 1.9589201
• 摩尔折射率: 120.4809 cm^3
• 极化性: 46.901714 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -0.52
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5