3-hexyl-8-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 339189
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC2(OC(=O)N(C2)CCCCCC)CC1
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C19H28N4O4/c1-3-4-5-6-11-23-14-19(27-18(23)26)9-12-22(13-10-19)17(25)15-7-8-16(24)21(2)20-15/h7-8H,3-6,9-14H2,1-2H3
• InChIKey: HSZFRQRTWDLLFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-(1-methyl-6-oxopyridazine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3650538
• LogD (pH = 7.4): 1.3650538
• Log P: 1.3650538
• 摩尔折射率: 101.0867 cm^3
• 极化性: 38.409855 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.85
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6