2-methyl-6-{4-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 505258
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: N1=C(C(=O)N2CCC(CCC(=O)N3Cc4c(CC3)cccc4)CC2)CCC(=O)N1C
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCC1CCN(CC1)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C23H30N4O3/c1-25-21(28)9-7-20(24-25)23(30)26-13-10-17(11-14-26)6-8-22(29)27-15-12-18-4-2-3-5-19(18)16-27/h2-5,17H,6-16H2,1H3
• InChIKey: CXTZUXGNEUWBEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]piperidine-1-carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]piperidine-1-carbonyl}-2-methyl-4,5-dihydropyridazin-3-one
• 别名: 6-({4-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)-2-methyl-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5124317
• LogD (pH = 7.4): 1.5124321
• Log P: 1.5124321
• 摩尔折射率: 114.7704 cm^3
• 极化性: 43.81084 Å^3
• 极化表面积: 73.29 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: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -4.66
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 4