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

• ChemBase编号: 465845
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1c(Cn2nccc2)cccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H22FN3O2/c23-19-8-3-7-16(11-19)20-14-25(15-21(20)22(27)28)12-17-5-1-2-6-18(17)13-26-10-4-9-24-26/h1-11,20-21H,12-15H2,(H,27,28)/t20-,21+/m0/s1
• InChIKey: UYAZYXJHDZJTOG-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[2-(1H-pyrazol-1-ylmethyl)benzyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4000397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75985897
• LogD (pH = 7.4): 0.75987035
• Log P: 0.76174295
• 摩尔折射率: 116.5266 cm^3
• 极化性: 40.094337 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -6.46
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6