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

• ChemBase编号: 592217
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1CC(N(C[C@@H]1C)C)(C)C
• Canonical SMILES: C[C@H]1CN(C)C(CN1Cc1cc2cc3OCOc3cc2[nH]c1=O)(C)C
• InChI: InChI=1S/C19H25N3O3/c1-12-8-21(4)19(2,3)10-22(12)9-14-5-13-6-16-17(25-11-24-16)7-15(13)20-18(14)23/h5-7,12H,8-11H2,1-4H3,(H,20,23)/t12-/m0/s1
• InChIKey: DQUVHCNDSXWPGH-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.570032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2663625
• LogD (pH = 7.4): 0.25529373
• Log P: 2.0047479
• 摩尔折射率: 98.4306 cm^3
• 极化性: 37.51222 Å^3
• 极化表面积: 54.04 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: 2.79
• LOG S: -4.09
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 2