3-hexyl-8-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 863726
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC2(OC(=O)N(C2)CCCCCC)CC1
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-3-4-5-6-9-23-13-19(27-18(23)26)7-10-22(11-8-19)17(25)15-12-20-14(2)21-16(15)24/h12H,3-11,13H2,1-2H3,(H,20,21,24)
• InChIKey: JPFVPNXEYZCWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.010826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55672026
• LogD (pH = 7.4): 0.54753995
• Log P: 0.55684036
• 摩尔折射率: 99.3817 cm^3
• 极化性: 38.409855 Å^3
• 极化表面积: 91.31 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: 1
• Log P: 1.23
• LOG S: -3.0
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 6