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

• ChemBase编号: 663289
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(n(nc1)C)C)CN1C[C@H]([C@H](c2c(OC)cccc2)C1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H23N3O3/c1-12-13(8-19-20(12)2)9-21-10-15(16(11-21)18(22)23)14-6-4-5-7-17(14)24-3/h4-8,15-16H,9-11H2,1-3H3,(H,22,23)/t15-,16+/m0/s1
• InChIKey: SMRHOYPDRJIITI-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2644606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0644432
• LogD (pH = 7.4): -1.0674071
• Log P: -1.0631465
• 摩尔折射率: 103.3105 cm^3
• 极化性: 35.13364 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.86
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5