(3S,4S)-4-cyclopropyl-1-[1-(4-fluorophenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 635180
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCN(c2ccc(cc2)F)CC1)C1CC1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)N1CCC(CC1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C19H25FN2O2/c20-14-3-5-15(6-4-14)21-9-7-16(8-10-21)22-11-17(13-1-2-13)18(12-22)19(23)24/h3-6,13,16-18H,1-2,7-12H2,(H,23,24)/t17-,18+/m0/s1
• InChIKey: JKFFEXCSEUETIS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[1-(4-fluorophenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[1-(4-fluorophenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[1-(4-fluorophenyl)-4-piperidinyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.693248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06864636
• LogD (pH = 7.4): -0.06294734
• Log P: -0.062967554
• 摩尔折射率: 91.6 cm^3
• 极化性: 34.93178 Å^3
• 极化表面积: 43.78 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: 2.9
• LOG S: -6.17
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4