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

• ChemBase编号: 746138
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(n2nccc2)ccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H21N3O2/c25-21(26)20-15-23(14-19(20)17-7-2-1-3-8-17)13-16-6-4-9-18(12-16)24-11-5-10-22-24/h1-12,19-20H,13-15H2,(H,25,26)/t19-,20+/m0/s1
• InChIKey: CADTVWNKMXYVRC-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5074408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54943717
• LogD (pH = 7.4): 0.55224985
• Log P: 0.55266607
• 摩尔折射率: 101.1559 cm^3
• 极化性: 39.362038 Å^3
• 极化表面积: 58.36 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: 2.96
• LOG S: -6.33
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5