3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 580477
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C19H22N2O4/c1-11-7-12(2)20-18(22)17(11)19(23)21-6-5-13-8-15(24-3)16(25-4)9-14(13)10-21/h7-9H,5-6,10H2,1-4H3,(H,20,22)
• InChIKey: AJFFAHPPFFVCLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1389662
• LogD (pH = 7.4): 1.1388782
• Log P: 1.1389676
• 摩尔折射率: 96.6849 cm^3
• 极化性: 36.106445 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.84
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 3