8-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 732664
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cnc(nc1)SCC)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)Cc1cnc(nc1)SCC)C
• InChI: InChI=1S/C19H30N4O2S/c1-4-6-15(3)23-14-19(25-18(23)24)7-9-22(10-8-19)13-16-11-20-17(21-12-16)26-5-2/h11-12,15H,4-10,13-14H2,1-3H3
• InChIKey: LJMNJIRKTQVMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[2-(ethylthio)pyrimidin-5-yl]methyl}-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3093563
• LogD (pH = 7.4): 2.739759
• Log P: 2.916875
• 摩尔折射率: 106.3266 cm^3
• 极化性: 41.20994 Å^3
• 极化表面积: 58.56 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.74
• 极化表面积: 58.56 Å^2