(3S,4R)-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 616374
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(cc2c(c1)OCO2)OC)c1ccccc1)C(=O)O
• Canonical SMILES: COc1cc2OCOc2cc1CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H21NO5/c1-24-17-8-19-18(25-12-26-19)7-14(17)9-21-10-15(16(11-21)20(22)23)13-5-3-2-4-6-13/h2-8,15-16H,9-12H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: HNZJFHKMMCVDPB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9189727
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06759416
• LogD (pH = 7.4): -0.077040344
• Log P: -0.06723891
• 摩尔折射率: 95.0243 cm^3
• 极化性: 37.270866 Å^3
• 极化表面积: 68.23 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: 2.84
• LOG S: -6.29
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5