(3S,4S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 339637
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: Cc1nc2cc(F)ccc2c(c1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C19H22FN3O3/c1-12-8-15(14-3-2-13(20)9-16(14)21-12)19(25)23-10-17(18(24)11-23)22-4-6-26-7-5-22/h2-3,8-9,17-18,24H,4-7,10-11H2,1H3/t17-,18-/m0/s1
• InChIKey: CYRKRQBTRDXRJE-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.164884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07431954
• LogD (pH = 7.4): 0.74042183
• Log P: 0.76101625
• 摩尔折射率: 94.4163 cm^3
• 极化性: 37.32732 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.67
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 2