7-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 742414
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C18H20N2O4/c21-14-5-12-1-2-13(6-14)20(12)8-11-3-10-4-16-17(24-9-23-16)7-15(10)19-18(11)22/h3-4,7,12-14,21H,1-2,5-6,8-9H2,(H,19,22)/t12-,13+,14+
• InChIKey: ALCOQJPNEJGVCN-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• 极化性: 34.05858 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
• Acid pKa: 13.558952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.134508
• LogD (pH = 7.4): -0.4276748
• Log P: 0.88729286
• 摩尔折射率: 89.5104 cm^3

Provided by Chembridge

• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.04