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

• ChemBase编号: 467006
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(n(nc1)C)C)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc2c(c1)OCO2)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H21N3O4/c1-11-13(6-19-20(11)2)7-21-8-14(15(9-21)18(22)23)12-3-4-16-17(5-12)25-10-24-16/h3-6,14-15H,7-10H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: OFHHZSCWELAHEI-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.962447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2828326
• LogD (pH = 7.4): -1.2887272
• Log P: -1.2823038
• 摩尔折射率: 102.6142 cm^3
• 极化性: 35.111305 Å^3
• 极化表面积: 76.82 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.91
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4