2-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 493437
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CC2(C(=O)N(C3CCOCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccc(=O)n(n1)C)C1CCOCC1
• InChI: InChI=1S/C19H26N4O4/c1-21-16(24)4-3-15(20-21)17(25)22-10-8-19(13-22)7-2-9-23(18(19)26)14-5-11-27-12-6-14/h3-4,14H,2,5-13H2,1H3
• InChIKey: PCRCXNFBQMAPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(1-methyl-6-oxopyridazine-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.56012475
• LogD (pH = 7.4): -0.5601228
• Log P: -0.5601227
• 摩尔折射率: 99.833 cm^3
• 极化性: 37.695507 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.61
• LOG S: -1.86
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 2