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

• ChemBase编号: 852364
• 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)CC(CC)CC)CC1
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(=O)n(n1)C)CC
• InChI: InChI=1S/C19H28N4O4/c1-4-14(5-2)12-23-13-19(27-18(23)26)8-10-22(11-9-19)17(25)15-6-7-16(24)21(3)20-15/h6-7,14H,4-5,8-13H2,1-3H3
• InChIKey: NXFFZDXUWRIOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-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-(2-ethylbutyl)-8-(1-methyl-6-oxopyridazine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-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): 1.2854578
• LogD (pH = 7.4): 1.285458
• Log P: 1.285458
• 摩尔折射率: 100.9573 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.69
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5