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

• ChemBase编号: 548004
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C17H20N2O4/c1-10-6-19(7-11(2)23-10)8-13-3-12-4-15-16(22-9-21-15)5-14(12)18-17(13)20/h3-5,10-11H,6-9H2,1-2H3,(H,18,20)/t10-,11+
• InChIKey: VPHBSRDSKFTENY-PHIMTYICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.570085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1392871
• LogD (pH = 7.4): 1.5100583
• Log P: 1.6585512
• 摩尔折射率: 86.8168 cm^3
• 极化性: 33.013943 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 2.52
• LOG S: -3.66
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 2