6,8-dimethyl-2-{[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 379668
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)([C@H]1N(Cc2nc3c(c(c2)O)cc(cc3C)C)CCC1)N1CCOCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C21H27N3O3/c1-14-10-15(2)20-17(11-14)19(25)12-16(22-20)13-24-5-3-4-18(24)21(26)23-6-8-27-9-7-23/h10-12,18H,3-9,13H2,1-2H3,(H,22,25)/t18-/m0/s1
• InChIKey: BMOQGHPNXNFMSW-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-{[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-{[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• 别名: 6,8-dimethyl-2-{[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.536988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4182413
• LogD (pH = 7.4): 2.3496048
• Log P: 2.3946927
• 摩尔折射率: 104.1241 cm^3
• 极化性: 41.454952 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.0
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3