6,8-dimethyl-2-({[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]amino}methyl)quinolin-4-ol

• ChemBase编号: 773793
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c12c(nc(cc1O)CN[C@@H]1[C@@H](N3CCOCC3)COC1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C20H27N3O3/c1-13-7-14(2)20-16(8-13)19(24)9-15(22-20)10-21-17-11-26-12-18(17)23-3-5-25-6-4-23/h7-9,17-18,21H,3-6,10-12H2,1-2H3,(H,22,24)/t17-,18-/m0/s1
• InChIKey: LBUACGXJHQRKHO-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-({[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-({[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]amino}methyl)quinolin-4-ol
• 别名: 6,8-dimethyl-2-({[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.544548
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3165607
• LogD (pH = 7.4): 1.8996216
• Log P: 2.1951764
• 摩尔折射率: 100.2769 cm^3
• 极化性: 40.627647 Å^3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.3
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 4