(3R,4S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-phenylpyrrolidin-3-amine

• ChemBase编号: 653380
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: Cc1nc2cc(F)ccc2c(c1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C21H20FN3O/c1-13-9-17(16-8-7-15(22)10-20(16)24-13)21(26)25-11-18(19(23)12-25)14-5-3-2-4-6-14/h2-10,18-19H,11-12,23H2,1H3/t18-,19+/m1/s1
• InChIKey: PRCIQMNXVMMWLH-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-phenylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-phenylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(7-fluoro-2-methylquinolin-4-yl)carbonyl]-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43556258
• LogD (pH = 7.4): 0.88685733
• Log P: 2.4673107
• 摩尔折射率: 98.6868 cm^3
• 极化性: 38.952026 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.62
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 2