6-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 655925
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C22H28N4O4/c1-24-21(27)7-6-18(23-24)22(28)26-9-4-5-17(14-26)25-10-8-15-11-19(29-2)20(30-3)12-16(15)13-25/h6-7,11-12,17H,4-5,8-10,13-14H2,1-3H3
• InChIKey: AIBBTACTCAQLOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]carbonyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.56545883
• LogD (pH = 7.4): 1.0857971
• Log P: 1.4600103
• 摩尔折射率: 114.8235 cm^3
• 极化性: 43.332787 Å^3
• 极化表面积: 74.68 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: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.96
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 2