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

• ChemBase编号: 823952
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1ncccc1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)CCc1ccccn1
• InChI: InChI=1S/C20H20N2O5/c23-19(7-5-14-3-1-2-8-21-14)22-10-15(16(11-22)20(24)25)13-4-6-17-18(9-13)27-12-26-17/h1-4,6,8-9,15-16H,5,7,10-12H2,(H,24,25)/t15-,16+/m0/s1
• InChIKey: JPXFNIIHEBWWRH-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6010773
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5664738
• LogD (pH = 7.4): -2.0393565
• Log P: 0.19259892
• 摩尔折射率: 94.9619 cm^3
• 极化性: 37.25741 Å^3
• 极化表面积: 88.96 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: 1.81
• LOG S: -2.13
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 5