(3R,4R)-4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-(4-methoxybenzoyl)pyrrolidin-3-ol

• ChemBase编号: 820754
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H]([C@@H](C1)O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)NCc1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C20H22N2O5/c1-25-15-5-3-14(4-6-15)20(24)22-10-16(17(23)11-22)21-9-13-2-7-18-19(8-13)27-12-26-18/h2-8,16-17,21,23H,9-12H2,1H3/t16-,17-/m1/s1
• InChIKey: MHTHIZMHEIPUAB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-(4-methoxybenzoyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-(4-methoxybenzoyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-4-[(1,3-benzodioxol-5-ylmethyl)amino]-1-(4-methoxybenzoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.172001
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2508364
• LogD (pH = 7.4): 0.47641444
• Log P: 1.3547773
• 摩尔折射率: 98.1606 cm^3
• 极化性: 38.38338 Å^3
• 极化表面积: 80.26 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: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.96
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 5