(3S,4R)-4-phenyl-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 350996
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)(CC1)Cn1nccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H21N3O3/c23-17(24)16-12-21(11-15(16)14-5-2-1-3-6-14)18(25)19(7-8-19)13-22-10-4-9-20-22/h1-6,9-10,15-16H,7-8,11-13H2,(H,23,24)/t15-,16+/m0/s1
• InChIKey: PHGWCTSOYPLVJI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-phenyl-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-phenyl-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-phenyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1123614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26773876
• LogD (pH = 7.4): -1.4195127
• Log P: 1.6750124
• 摩尔折射率: 102.8278 cm^3
• 极化性: 35.4268 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.94
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5