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

• ChemBase编号: 563064
• 分子式: C17H17N3O6
• 平均质量: 359.33338
• 单一同位素质量: 359.11173528
• SMILES: N1(C(=O)Cc2nonc2C)C[C@H]([C@@H](C1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)Cc1nonc1C
• InChI: InChI=1S/C17H17N3O6/c1-9-13(19-26-18-9)5-16(21)20-6-11(12(7-20)17(22)23)10-2-3-14-15(4-10)25-8-24-14/h2-4,11-12H,5-8H2,1H3,(H,22,23)/t11-,12+/m0/s1
• InChIKey: YOJKWSDMEWLLOR-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9844167
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.26052
• LogD (pH = 7.4): -2.904011
• Log P: 0.2639291
• 摩尔折射率: 87.5317 cm^3
• 极化性: 33.34696 Å^3
• 极化表面积: 114.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.49
• 极化表面积: 114.99 Å^2
• 可自由旋转的化学键: 4