(3R,4S)-4-({[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}(methyl)amino)oxolan-3-ol

• ChemBase编号: 457706
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: n1c(c(CN([C@@H]2[C@@H](O)COC2)C)cc2c1cc(cc2)OC)c1sccc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN([C@H]1COC[C@@H]1O)C)c1cccs1
• InChI: InChI=1S/C20H22N2O3S/c1-22(17-11-25-12-18(17)23)10-14-8-13-5-6-15(24-2)9-16(13)21-20(14)19-4-3-7-26-19/h3-9,17-18,23H,10-12H2,1-2H3/t17-,18-/m0/s1
• InChIKey: NEPFQYXPTFXMEN-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-({[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}(methyl)amino)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-({[7-methoxy-2-(thiophen-2-yl)quinolin-3-yl]methyl}(methyl)amino)oxolan-3-ol
• 别名: (3R*,4S*)-4-[{[7-methoxy-2-(2-thienyl)-3-quinolinyl]methyl}(methyl)amino]tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.744366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12640165
• LogD (pH = 7.4): 1.8891054
• Log P: 2.9357815
• 摩尔折射率: 101.3465 cm^3
• 极化性: 42.240322 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.4
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5