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

• ChemBase编号: 709448
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@H]([C@H](c2c(OC)cccc2)C1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C19H24ClN3O3/c1-4-16-15(18(20)22(2)21-16)11-23-9-13(14(10-23)19(24)25)12-7-5-6-8-17(12)26-3/h5-8,13-14H,4,9-11H2,1-3H3,(H,24,25)/t13-,14+/m0/s1
• InChIKey: LTEWIGGVZZVFLG-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2740402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11003041
• LogD (pH = 7.4): -0.12996101
• Log P: -0.109190285
• 摩尔折射率: 112.1851 cm^3
• 极化性: 38.902943 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -6.42
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6