(3R,5R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 322961
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCc2cc3c(OCO3)cc2)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H27N3O4/c24-19(22-6-5-14-3-4-17-18(9-14)27-13-26-17)15-10-16(12-21-11-15)20(25)23-7-1-2-8-23/h3-4,9,15-16,21H,1-2,5-8,10-13H2,(H,22,24)/t15-,16-/m1/s1
• InChIKey: ZQQDRJASDBTPCA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.394244
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.520943
• LogD (pH = 7.4): -1.0448421
• Log P: 0.51409984
• 摩尔折射率: 100.0172 cm^3
• 极化性: 39.242664 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.79
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5