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

• ChemBase编号: 641015
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@H]([C@H](c2c(C)cccc2)C1)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C20H27N3O2/c1-5-23-15(4)17(14(3)21-23)10-22-11-18(19(12-22)20(24)25)16-9-7-6-8-13(16)2/h6-9,18-19H,5,10-12H2,1-4H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: NORSDTDHQVRZKQ-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5150921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09260721
• LogD (pH = 7.4): 0.09502271
• Log P: 0.095773906
• 摩尔折射率: 111.2286 cm^3
• 极化性: 37.97299 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -6.25
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5