3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 711028
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C27H37N3O4/c1-6-22-26(23(31)13-18(3)30(22)17-21-9-8-11-28(21)7-2)27(32)29-12-10-19-14-24(33-4)25(34-5)15-20(19)16-29/h13-15,21H,6-12,16-17H2,1-5H3
• InChIKey: AODKIGVPJWXNNZ-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)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methylpyridin-4-one
• 别名: 3-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methyl-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.14384861
• LogD (pH = 7.4): 1.873989
• Log P: 3.101156
• 摩尔折射率: 137.5907 cm^3
• 极化性: 51.623924 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.01
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3