3-hexyl-8-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 609672
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cn1c(=O)nccc1)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C19H28N4O4/c1-2-3-4-5-10-23-15-19(27-18(23)26)7-12-21(13-8-19)16(24)14-22-11-6-9-20-17(22)25/h6,9,11H,2-5,7-8,10,12-15H2,1H3
• InChIKey: XAIALSSMAAIOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-[2-(2-oxopyrimidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[(2-oxopyrimidin-1(2H)-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.23564
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53393406
• LogD (pH = 7.4): 0.5339342
• Log P: 0.5339342
• 摩尔折射率: 100.0178 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.5
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 7