(2S,4R)-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase编号: 708842
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)[C@H](C(=O)O)C[C@H](C1)O
• Canonical SMILES: O[C@@H]1C[C@H](N(C1)C(=O)c1ccc(cc1)Cn1nc(cc1C)C)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-11-7-12(2)21(19-11)9-13-3-5-14(6-4-13)17(23)20-10-15(22)8-16(20)18(24)25/h3-7,15-16,22H,8-10H2,1-2H3,(H,24,25)/t15-,16+/m1/s1
• InChIKey: ZVPVYVMFBKXBFN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-4-hydroxypyrrolidine-2-carboxylic acid
• 别名: (4R)-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-hydroxy-L-proline

理论计算性质

JChem

• Acid pKa: 3.6889486
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3331639
• LogD (pH = 7.4): -2.6852698
• Log P: 0.0923456
• 摩尔折射率: 102.8758 cm^3
• 极化性: 34.518032 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.29
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4