(1r,4r)-4-({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amino)cyclohexan-1-ol

• ChemBase编号: 467648
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN[C@@H]1CC[C@H](CC1)O)c1cscc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NCc1cc2cc3OCOc3cc2nc1c1cscc1
• InChI: InChI=1S/C21H22N2O3S/c24-17-3-1-16(2-4-17)22-10-15-7-14-8-19-20(26-12-25-19)9-18(14)23-21(15)13-5-6-27-11-13/h5-9,11,16-17,22,24H,1-4,10,12H2/t16-,17-
• InChIKey: YSXOHLRELNTEKD-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amino)cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amino)cyclohexan-1-ol
• 别名: trans-4-({[6-(3-thienyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amino)cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.256607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32077056
• LogD (pH = 7.4): 1.044553
• Log P: 3.5385525
• 摩尔折射率: 103.5479 cm^3
• 极化性: 43.322693 Å^3
• 极化表面积: 63.61 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: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.64
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 4