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

• ChemBase编号: 387009
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: [C@@H]1([C@H](c2cc3c(OCO3)cc2)CN(C1)Cc1nccc(c1)OC)C(=O)O
• Canonical SMILES: COc1ccnc(c1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N2O5/c1-24-14-4-5-20-13(7-14)8-21-9-15(16(10-21)19(22)23)12-2-3-17-18(6-12)26-11-25-17/h2-7,15-16H,8-11H2,1H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: JKNFZZJOKOXRDY-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5399485
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1846312
• LogD (pH = 7.4): -1.2784663
• Log P: -1.1851807
• 摩尔折射率: 92.3452 cm^3
• 极化性: 36.394398 Å^3
• 极化表面积: 81.12 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: 7
• 质子供体: 1
• Log P: 1.7
• LOG S: -5.32
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 5