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

• ChemBase编号: 820424
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)Cn1nc(C)ccc1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-4-5-15(3)22-13-19(27-18(22)26)8-10-21(11-9-19)17(25)12-23-16(24)7-6-14(2)20-23/h6-7,15H,4-5,8-13H2,1-3H3
• InChIKey: YAUGOFBXLRQJCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(3-methyl-6-oxopyridazin-1(6H)-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.613552
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41088068
• LogD (pH = 7.4): 0.41088068
• Log P: 0.41088068
• 摩尔折射率: 100.5932 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: 0.83
• LOG S: -2.65
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5