(3S,4R)-4-(3-fluorophenyl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 351195
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C21H21FN2O3/c22-16-6-3-5-13(9-16)17-11-24(12-18(17)21(26)27)20(25)15-8-14-4-1-2-7-19(14)23-10-15/h3,5-6,8-10,17-18H,1-2,4,7,11-12H2,(H,26,27)/t17-,18+/m0/s1
• InChIKey: CQPUORUWLSZJFB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7484078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1295005
• LogD (pH = 7.4): -0.42349476
• Log P: 1.8541852
• 摩尔折射率: 98.2412 cm^3
• 极化性: 37.036625 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.02
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3