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

• ChemBase编号: 825381
• 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)Cc1nn(cc1)CC)C(=O)O
• Canonical SMILES: CCn1ccc(n1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H23N3O2/c1-3-21-9-8-14(19-21)10-20-11-16(17(12-20)18(22)23)15-7-5-4-6-13(15)2/h4-9,16-17H,3,10-12H2,1-2H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: IUQVWMJJSZFZBA-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3504875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15091732
• LogD (pH = 7.4): -0.1698604
• Log P: -0.14978643
• 摩尔折射率: 100.9652 cm^3
• 极化性: 34.450222 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