(3S,4R)-4-(3-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 528520
• 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](c2cc(F)ccc2)CN(C1)Cc1ncccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C17H17FN2O2/c18-13-5-3-4-12(8-13)15-10-20(11-16(15)17(21)22)9-14-6-1-2-7-19-14/h1-8,15-16H,9-11H2,(H,21,22)/t15-,16+/m0/s1
• InChIKey: OLRSWGPXXRIDKQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2052345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5174713
• LogD (pH = 7.4): -0.5792416
• Log P: -0.51815623
• 摩尔折射率: 80.3315 cm^3
• 极化性: 31.045172 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