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

• ChemBase编号: 667940
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1cn(nc1)CC)C(=O)O
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H23N3O2/c1-3-21-10-14(8-19-21)9-20-11-16(17(12-20)18(22)23)15-7-5-4-6-13(15)2/h4-8,10,16-17H,3,9,11-12H2,1-2H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: PSCFPZISLWVJQQ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.345534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23658882
• LogD (pH = 7.4): -0.23778422
• Log P: -0.2349689
• 摩尔折射率: 101.4874 cm^3
• 极化性: 34.449318 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: 2.0
• LOG S: -5.26
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5