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

• ChemBase编号: 838776
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C15H16N2O4/c18-11-1-2-17(7-11)6-10-3-9-4-13-14(21-8-20-13)5-12(9)16-15(10)19/h3-5,11,18H,1-2,6-8H2,(H,16,19)/t11-/m0/s1
• InChIKey: ZKNWBSNRAKJROY-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.547711
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.314683
• LogD (pH = 7.4): -0.5407079
• Log P: 0.30200154
• 摩尔折射率: 77.7636 cm^3
• 极化性: 29.274078 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: 1.14
• LOG S: -2.28
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 2