2-{[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol

• ChemBase编号: 333304
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c12c(c(cc(n1)CN1C[C@@H]([C@H](C1)O)N1CCOCC1)O)c(ccc2C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C20H27N3O3/c1-13-3-4-14(2)20-19(13)17(24)9-15(21-20)10-22-11-16(18(25)12-22)23-5-7-26-8-6-23/h3-4,9,16,18,25H,5-8,10-12H2,1-2H3,(H,21,24)/t16-,18-/m0/s1
• InChIKey: KVWXKMKERWILDZ-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-{[(3S,4S)-3-hydroxy-4-(morpholin-4-yl)pyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol
• 别名: 2-{[(3S*,4S*)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]methyl}-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.363163
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.17311399
• LogD (pH = 7.4): 1.693752
• Log P: 1.9350978
• 摩尔折射率: 100.8204 cm^3
• 极化性: 40.55427 Å^3
• 极化表面积: 69.06 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: 6
• 质子供体: 2
• Log P: 1.0
• LOG S: -1.65
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 3