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

• ChemBase编号: 833317
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1([C@@](C[C@H](C(=O)N2CC(n3nccc3)C2)[C@@H]1c1ccccc1)(C(=O)O)C)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1)C)(C)C(=O)O)N1CC(C1)n1cccn1
• InChI: InChI=1S/C20H24N4O3/c1-20(19(26)27)11-16(17(22(20)2)14-7-4-3-5-8-14)18(25)23-12-15(13-23)24-10-6-9-21-24/h3-10,15-17H,11-13H2,1-2H3,(H,26,27)/t16-,17-,20-/m0/s1
• InChIKey: JZRSJUPXDKBVEG-ZWOKBUDYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2587076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0910846
• LogD (pH = 7.4): -1.0914959
• Log P: -1.0909866
• 摩尔折射率: 110.7502 cm^3
• 极化性: 38.79026 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: 1.2
• LOG S: -4.98
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4