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

• ChemBase编号: 859728
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1C[C@H](CC1)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CC[C@@H](C1)N(C)C)c(=O)[nH]2
• InChI: InChI=1S/C19H27N3O4/c1-21(2)13-6-7-22(11-13)10-12-8-14-15(20-19(12)23)9-16(24-3)18(26-5)17(14)25-4/h8-9,13H,6-7,10-11H2,1-5H3,(H,20,23)/t13-/m0/s1
• InChIKey: WDXRJCFGCCRNAN-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.366814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5308053
• LogD (pH = 7.4): -1.1705999
• Log P: 0.9145008
• 摩尔折射率: 103.1131 cm^3
• 极化性: 38.930614 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.34
• 极化表面积: 67.03 Å^2
• 可自由旋转的化学键: 6