3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 586441
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1[C@@H]3CC[C@H]1C[C@H](C3)O)c(=O)[nH]2
• InChI: InChI=1S/C20H26N2O5/c1-25-17-9-16-15(18(26-2)19(17)27-3)6-11(20(24)21-16)10-22-12-4-5-13(22)8-14(23)7-12/h6,9,12-14,23H,4-5,7-8,10H2,1-3H3,(H,21,24)/t12-,13+,14+
• InChIKey: NBYRZGPAFSMUEU-WDNDVIMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.359682
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.002648
• LogD (pH = 7.4): -0.237897
• Log P: 0.7910456
• 摩尔折射率: 103.1331 cm^3
• 极化性: 39.15713 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.34
• 极化表面积: 84.02 Å^2
• 可自由旋转的化学键: 5