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

• ChemBase编号: 526940
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1C[C@H](C)O[C@@H](C1)C)c(=O)[nH]2
• InChI: InChI=1S/C19H26N2O5/c1-11-8-21(9-12(2)26-11)10-13-6-14-15(20-19(13)22)7-16(23-3)18(25-5)17(14)24-4/h6-7,11-12H,8-10H2,1-5H3,(H,20,22)/t11-,12+
• InChIKey: WHUVLHMBKJTOHP-TXEJJXNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.36673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32383746
• LogD (pH = 7.4): 1.4807888
• Log P: 1.562304
• 摩尔折射率: 100.4395 cm^3
• 极化性: 38.11249 Å^3
• 极化表面积: 69.26 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: 1
• Log P: 2.48
• LOG S: -3.96
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5