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

• ChemBase编号: 749798
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cn1c(=O)nccc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C18H26N4O4/c1-3-5-14(2)22-13-18(26-17(22)25)6-10-20(11-7-18)15(23)12-21-9-4-8-19-16(21)24/h4,8-9,14H,3,5-7,10-13H2,1-2H3
• InChIKey: FMFADRHJHFOUCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(2-oxopyrimidin-1-yl)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-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): 0.061371744
• LogD (pH = 7.4): 0.06137185
• Log P: 0.061371855
• 摩尔折射率: 95.2346 cm^3
• 极化性: 36.579266 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: 1.1
• LOG S: -2.78
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5