(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 470340
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(F)cccc1)C(=O)N1CC(n2nccc2)C1
• Canonical SMILES: OC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)N1CC(C1)n1cccn1
• InChI: InChI=1S/C19H21FN4O3/c1-22-16(19(26)27)9-14(17(22)13-5-2-3-6-15(13)20)18(25)23-10-12(11-23)24-8-4-7-21-24/h2-8,12,14,16-17H,9-11H2,1H3,(H,26,27)/t14-,16-,17-/m0/s1
• InChIKey: PWIIDCBVTNHQOL-XIRDDKMYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[3-(pyrazol-1-yl)azetidine-1-carbonyl]pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(2-fluorophenyl)-1-methyl-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1891171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3795475
• LogD (pH = 7.4): -1.3878323
• Log P: -1.3796738
• 摩尔折射率: 106.2533 cm^3
• 极化性: 36.674053 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 0.71
• LOG S: -4.59
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4