7-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 383759
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=c1[nH]c2cc3OCOc3cc2cc1CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C20H24N2O4/c23-19-14(7-13-8-17-18(26-12-25-17)9-16(13)21-19)10-22-6-5-20(24)4-2-1-3-15(20)11-22/h7-9,15,24H,1-6,10-12H2,(H,21,23)/t15-,20-/m0/s1
• InChIKey: JVLJYDREPAVCGX-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-{[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]methyl}-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-{[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.518826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4327316
• LogD (pH = 7.4): 0.25783247
• Log P: 1.6252266
• 摩尔折射率: 99.0064 cm^3
• 极化性: 37.731422 Å^3
• 极化表面积: 71.03 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: 2.81
• LOG S: -4.2
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 2