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

• ChemBase编号: 623021
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1cn(nc1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1cnn(c1)c1ccc(cc1)Cl)N(C)C
• InChI: InChI=1S/C17H21ClN4O2/c1-20(2)15-7-16(17(23)24)21(11-15)9-12-8-19-22(10-12)14-5-3-13(18)4-6-14/h3-6,8,10,15-16H,7,9,11H2,1-2H3,(H,23,24)/t15-,16+/m1/s1
• InChIKey: HOJQQTDNNLKQBE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-{[1-(4-chlorophenyl)pyrazol-4-yl]methyl}-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• 别名: (4R)-1-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-(dimethylamino)-L-proline

理论计算性质

JChem

• Acid pKa: 1.4311569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69217974
• LogD (pH = 7.4): -0.47470933
• Log P: -0.4790143
• 摩尔折射率: 94.1828 cm^3
• 极化性: 36.829025 Å^3
• 极化表面积: 61.6 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: 1.71
• LOG S: -5.27
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5