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

• ChemBase编号: 645028
• 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](CN(C1)Cc1c(cc2c(c1)OCO2)OC)c1cnccc1)C(=O)O
• Canonical SMILES: COc1cc2OCOc2cc1CN1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C19H20N2O5/c1-24-16-6-18-17(25-11-26-18)5-13(16)8-21-9-14(15(10-21)19(22)23)12-3-2-4-20-7-12/h2-7,14-15H,8-11H2,1H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: ACMIUGSWCFARDU-LSDHHAIUSA-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-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6022751
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2896198
• LogD (pH = 7.4): -1.3080238
• Log P: -1.2862961
• 摩尔折射率: 92.8674 cm^3
• 极化性: 36.39501 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: 1.35
• LOG S: -3.72
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 5