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

• ChemBase编号: 624716
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1cn(nc1)CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-13-4-2-3-5-15(13)16-11-21(12-17(16)19(25)26)9-14-8-20-22(10-14)7-6-18(23)24/h2-5,8,10,16-17H,6-7,9,11-12H2,1H3,(H,23,24)(H,25,26)/t16-,17+/m0/s1
• InChIKey: NLPSYXYNTCTARS-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.186695
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.522479
• LogD (pH = 7.4): -4.1147804
• Log P: -1.2709788
• 摩尔折射率: 107.5228 cm^3
• 极化性: 36.917427 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.28
• LOG S: -4.97
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7