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

• ChemBase编号: 463163
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]nc1c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C17H21FN4O2/c1-21(2)14-7-15(17(23)24)22(10-14)9-12-8-19-20-16(12)11-4-3-5-13(18)6-11/h3-6,8,14-15H,7,9-10H2,1-2H3,(H,19,20)(H,23,24)/t14-,15+/m1/s1
• InChIKey: YXBWLZHGFKIYRY-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.8012072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0409178
• LogD (pH = 7.4): -0.6872994
• Log P: -0.685748
• 摩尔折射率: 89.6843 cm^3
• 极化性: 35.304485 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 1.24
• LOG S: -4.75
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5