4-methyl-9-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 826853
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1CCC2(OCC(=O)N(C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)OCC(=O)N(C2)C)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H22N4O4S/c1-11-7-12(21)18-15(17-11)25-9-14(23)20-5-3-16(4-6-20)10-19(2)13(22)8-24-16/h7H,3-6,8-10H2,1-2H3,(H,17,18,21)
• InChIKey: ICQKGCNPSUJJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-9-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 4-methyl-9-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl}-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
• 别名: 4-methyl-9-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetyl}-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.703115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2944506
• LogD (pH = 7.4): -1.3128417
• Log P: -1.294209
• 摩尔折射率: 95.0322 cm^3
• 极化性: 36.0164 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.35
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 3