(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-amine

• ChemBase编号: 522306
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H20FN3O2/c1-27-15-8-5-13(6-9-15)16-11-25(12-18(16)23)21(26)19-10-7-14-3-2-4-17(22)20(14)24-19/h2-10,16,18H,11-12,23H2,1H3/t16-,18+/m1/s1
• InChIKey: XXOFEOPSUXLLLU-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(8-fluoroquinolin-2-yl)carbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34400764
• LogD (pH = 7.4): 0.9601525
• Log P: 2.5641196
• 摩尔折射率: 100.1865 cm^3
• 极化性: 39.708862 Å^3
• 极化表面积: 68.45 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: 1.75
• LOG S: -3.36
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3