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

• ChemBase编号: 538458
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCCCCC)CC2)c(=O)[nH]cnc1
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C18H26N4O4/c1-2-3-4-5-8-22-12-18(26-17(22)25)6-9-21(10-7-18)16(24)14-11-19-13-20-15(14)23/h11,13H,2-10,12H2,1H3,(H,19,20,23)
• InChIKey: NWCCJZIQALHOQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-(4-oxo-3H-pyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[(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: 9.1535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50805336
• LogD (pH = 7.4): 0.5014202
• Log P: 0.50814164
• 摩尔折射率: 94.8912 cm^3
• 极化性: 36.579266 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: 0.62
• LOG S: -2.37
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 6