8-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 509522
• 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)Cc1c(=O)[nH]c(nc1)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)Cc1cnc([nH]c1=O)C)C
• InChI: InChI=1S/C19H28N4O4/c1-4-5-13(2)23-12-19(27-18(23)26)6-8-22(9-7-19)16(24)10-15-11-20-14(3)21-17(15)25/h11,13H,4-10,12H2,1-3H3,(H,20,21,25)
• InChIKey: YFCWWUOTBFKHOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.01680985
• LogD (pH = 7.4): 0.011333183
• Log P: 0.016912363
• 摩尔折射率: 99.1477 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.22
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 5