7-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 411024
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cnc(nc1)SCc1ccccc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c1-22-13-19(25-18(22)24)7-8-23(14-19)11-16-9-20-17(21-10-16)26-12-15-5-3-2-4-6-15/h2-6,9-10H,7-8,11-14H2,1H3
• InChIKey: NKZDOAGMNJAFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{[2-(benzylthio)pyrimidin-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97024655
• LogD (pH = 7.4): 2.3372366
• Log P: 2.484106
• 摩尔折射率: 103.0328 cm^3
• 极化性: 39.75206 Å^3
• 极化表面积: 58.56 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: 2.06
• LOG S: -2.65
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5