(3S,4R)-4-(3-fluorophenyl)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 610699
• 分子式: C22H22FNO3
• 平均质量: 367.4133832
• 单一同位素质量: 367.15837179
• SMILES: C1(C(=O)N2C[C@H]([C@@H](C2)c2cc(F)ccc2)C(=O)O)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C22H22FNO3/c1-14-5-7-16(8-6-14)22(9-10-22)21(27)24-12-18(19(13-24)20(25)26)15-3-2-4-17(23)11-15/h2-8,11,18-19H,9-10,12-13H2,1H3,(H,25,26)/t18-,19+/m0/s1
• InChIKey: AYNLRRCAXPFGEQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.334087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6333184
• LogD (pH = 7.4): 0.8881117
• Log P: 3.8260279
• 摩尔折射率: 99.7056 cm^3
• 极化性: 38.189198 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.05
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4