(3S,4S)-4-cyclopropyl-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 778252
• 分子式: C18H20FNO3
• 平均质量: 317.3547032
• 单一同位素质量: 317.14272173
• SMILES: C1(C(=O)N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)(CC1)c1c(F)cccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C18H20FNO3/c19-15-4-2-1-3-14(15)18(7-8-18)17(23)20-9-12(11-5-6-11)13(10-20)16(21)22/h1-4,11-13H,5-10H2,(H,21,22)/t12-,13+/m0/s1
• InChIKey: IVEJIWBKGGONEZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[1-(2-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Log P: 2.4466643
• 摩尔折射率: 81.9168 cm^3
• 极化性: 31.673954 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
• Acid pKa: 4.247259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.172598
• LogD (pH = 7.4): -0.55408734

Provided by Chembridge

• Log P: 2.22
• LOG S: -3.41
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1