(3S,4R)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 768327
• 分子式: C17H17FN2O2
• 平均质量: 300.3274832
• 单一同位素质量: 300.12740601
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1ccncc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C17H17FN2O2/c18-14-3-1-13(2-4-14)15-10-20(11-16(15)17(21)22)9-12-5-7-19-8-6-12/h1-8,15-16H,9-11H2,(H,21,22)/t15-,16+/m0/s1
• InChIKey: KNALKYZNYZLWDP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0049627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61268425
• LogD (pH = 7.4): -0.6114967
• Log P: -0.60907185
• 摩尔折射率: 80.8537 cm^3
• 极化性: 31.044115 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.54
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4