3-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 770408
• 分子式: C19H26N2O6
• 平均质量: 378.41954
• 单一同位素质量: 378.17908656
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1cc2c([nH]c1=O)cc(c(c2OC)OC)OC
• InChI: InChI=1S/C19H26N2O6/c1-25-16-7-14-13(17(26-2)18(16)27-3)6-12(19(24)20-14)8-21-5-4-11(10-22)15(23)9-21/h6-7,11,15,22-23H,4-5,8-10H2,1-3H3,(H,20,24)/t11-,15-/m1/s1
• InChIKey: VIGVSTXUMLCPJW-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-5,6,7-trimethoxy-1H-quinolin-2-one
• 别名: 3-{[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]methyl}-5,6,7-trimethoxy-2(1H)-quinolinone

理论计算性质

JChem

• 极化性: 38.69237 Å^3
• 极化表面积: 100.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.332384
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.4521377
• LogD (pH = 7.4): -0.7579806
• Log P: -0.30703214
• 摩尔折射率: 102.3324 cm^3

Provided by Chembridge

• 极化表面积: 104.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 3
• Log P: 0.85
• LOG S: -2.69