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

• ChemBase编号: 720580
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@H]([C@H](c2cc(OC)ccc2)C1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H27N3O3/c1-5-23-14(3)17(13(2)21-23)10-22-11-18(19(12-22)20(24)25)15-7-6-8-16(9-15)26-4/h6-9,18-19H,5,10-12H2,1-4H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: VYPCZTWKNRRXDT-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-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3204422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5769825
• LogD (pH = 7.4): -0.5779532
• Log P: -0.57538325
• 摩尔折射率: 112.6506 cm^3
• 极化性: 38.73137 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: 2.38
• LOG S: -5.91
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6