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

• ChemBase编号: 393272
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: [C@@H]1([C@H](c2c(OC)cccc2)CN(C1)Cc1cc2c(cc1C)OCO2)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C21H23NO5/c1-13-7-19-20(27-12-26-19)8-14(13)9-22-10-16(17(11-22)21(23)24)15-5-3-4-6-18(15)25-2/h3-8,16-17H,9-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: YDYJWZRNDQZVPL-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.99929
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44523367
• LogD (pH = 7.4): 0.44223666
• Log P: 0.44589615
• 摩尔折射率: 100.0655 cm^3
• 极化性: 39.032402 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: 3.3
• LOG S: -6.78
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5