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

• ChemBase编号: 721426
• 分子式: C21H19FN2O2
• 平均质量: 350.3861632
• 单一同位素质量: 350.14305608
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c2c(ncc1)cccc2)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H19FN2O2/c22-16-7-5-14(6-8-16)18-12-24(13-19(18)21(25)26)11-15-9-10-23-20-4-2-1-3-17(15)20/h1-10,18-19H,11-13H2,(H,25,26)/t18-,19+/m0/s1
• InChIKey: MRNRBRSCVDICHG-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.572927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7631562
• LogD (pH = 7.4): 0.7667521
• Log P: 0.76714015
• 摩尔折射率: 96.9319 cm^3
• 极化性: 38.53705 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: 2.98
• LOG S: -6.37
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4