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

• ChemBase编号: 394357
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)C1)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H25N3O4/c1-4-23-13(3)15(12(2)21-23)8-22-9-16(17(10-22)20(24)25)14-5-6-18-19(7-14)27-11-26-18/h5-7,16-17H,4,8-11H2,1-3H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: MCIFGNWSVDVYSZ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0561223
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.79514277
• LogD (pH = 7.4): -0.79858357
• Log P: -0.79434544
• 摩尔折射率: 111.9543 cm^3
• 极化性: 38.70204 Å^3
• 极化表面积: 76.82 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: 2.32
• LOG S: -5.96
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5