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

• ChemBase编号: 533480
• 分子式: C21H24N4O5
• 平均质量: 412.43906
• 单一同位素质量: 412.17466989
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC2(OC(=O)N(C2)CCOc2ccccc2)CC1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C21H24N4O5/c1-15-22-13-17(18(26)23-15)19(27)24-9-7-21(8-10-24)14-25(20(28)30-21)11-12-29-16-5-3-2-4-6-16/h2-6,13H,7-12,14H2,1H3,(H,22,23,26)
• InChIKey: XCCCZMPEVRLDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.010826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.01226651
• LogD (pH = 7.4): -0.02144681
• Log P: -0.012146369
• 摩尔折射率: 106.8583 cm^3
• 极化性: 41.32678 Å^3
• 极化表面积: 100.54 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: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.62
• 极化表面积: 104.83 Å^2
• 可自由旋转的化学键: 5