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

• ChemBase编号: 843521
• 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](c2cc3c(OCO3)cc2)CN(C1)Cc1c(cc(cc1)OC)C)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)C)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23NO5/c1-13-7-16(25-2)5-3-15(13)9-22-10-17(18(11-22)21(23)24)14-4-6-19-20(8-14)27-12-26-19/h3-8,17-18H,9-12H2,1-2H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: MMWDAUBIHYMUBX-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9709601
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.445164
• LogD (pH = 7.4): 0.44351918
• Log P: 0.44581714
• 摩尔折射率: 100.0655 cm^3
• 极化性: 39.032616 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