(3R,4R)-4-(hydroxymethyl)-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidin-3-ol

• ChemBase编号: 474699
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: N1(c2c3c(nc(c2)C)cc2c(c3)OCO2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1cc(C)nc2c1cc1OCOc1c2
• InChI: InChI=1S/C17H20N2O4/c1-10-4-14(19-3-2-11(8-20)15(21)7-19)12-5-16-17(23-9-22-16)6-13(12)18-10/h4-6,11,15,20-21H,2-3,7-9H2,1H3/t11-,15+/m1/s1
• InChIKey: COJFBAKFEYTRAS-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-(6-methyl[1,3]dioxolo[4,5-g]quinolin-8-yl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.439341
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0533377
• LogD (pH = 7.4): -0.49529886
• Log P: 0.73886144
• 摩尔折射率: 84.5713 cm^3
• 极化性: 33.8595 Å^3
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.64
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 2