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

• ChemBase编号: 413025
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C18H26N4O4/c1-4-5-13(2)22-12-18(26-17(22)25)8-10-21(11-9-18)16(24)14-6-7-15(23)20(3)19-14/h6-7,13H,4-5,8-12H2,1-3H3
• InChIKey: OYPAPRNWYCUOGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1-methyl-6-oxopyridazine-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-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): 0.8924914
• LogD (pH = 7.4): 0.8924915
• Log P: 0.8924915
• 摩尔折射率: 96.3035 cm^3
• 极化性: 36.579266 Å^3
• 极化表面积: 82.52 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: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.44
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4