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

• ChemBase编号: 417472
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN1CC(N(C[C@@H]1C)C)(C)C
• Canonical SMILES: COc1cc2cc(CN3CC(C)(C)N(C[C@@H]3C)C)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C20H29N3O3/c1-13-10-22(4)20(2,3)12-23(13)11-15-7-14-8-17(25-5)18(26-6)9-16(14)21-19(15)24/h7-9,13H,10-12H2,1-6H3,(H,21,24)/t13-/m0/s1
• InChIKey: SMXJWYSVPGPXNZ-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.651103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2069775
• LogD (pH = 7.4): 0.3122605
• Log P: 2.066172
• 摩尔折射率: 105.5901 cm^3
• 极化性: 40.08386 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.05
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 4