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

• ChemBase编号: 669667
• 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)CC(CC)CC
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)Cn1cccnc1=O)CC
• InChI: InChI=1S/C19H28N4O4/c1-3-15(4-2)12-23-14-19(27-18(23)26)6-10-21(11-7-19)16(24)13-22-9-5-8-20-17(22)25/h5,8-9,15H,3-4,6-7,10-14H2,1-2H3
• InChIKey: KLWSIFHBSFWVRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-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-(2-ethylbutyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-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): 0.45433822
• LogD (pH = 7.4): 0.4543383
• Log P: 0.4543383
• 摩尔折射率: 99.8884 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.35
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 6