1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2H-1,3-benzodioxol-5-yloxy)ethan-1-one

• ChemBase编号: 699565
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccc(cc1)OC)C(=O)COc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O5/c1-24-14-4-2-13(3-5-14)16-9-22(10-17(16)21)20(23)11-25-15-6-7-18-19(8-15)27-12-26-18/h2-8,16-17H,9-12,21H2,1H3/t16-,17+/m1/s1
• InChIKey: NJDFQYFRGKUDNU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2H-1,3-benzodioxol-5-yloxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2H-1,3-benzodioxol-5-yloxy)ethanone
• 别名: (3R*,4S*)-1-[(1,3-benzodioxol-5-yloxy)acetyl]-4-(4-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 16.56596
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7443401
• LogD (pH = 7.4): -0.44042325
• Log P: 1.1638752
• 摩尔折射率: 97.4793 cm^3
• 极化性: 38.6537 Å^3
• 极化表面积: 83.25 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: 1
• Log P: 1.87
• LOG S: -3.5
• 极化表面积: 83.25 Å^2
• 可自由旋转的化学键: 5