2-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-9-oxa-2-azaspiro[5.5]undecane

• ChemBase编号: 819287
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(ncc(CN2CC3(CCC2)CCOCC3)cn1)SCc1ccccc1
• Canonical SMILES: O1CCC2(CC1)CCCN(C2)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C21H27N3OS/c1-2-5-18(6-3-1)16-26-20-22-13-19(14-23-20)15-24-10-4-7-21(17-24)8-11-25-12-9-21/h1-3,5-6,13-14H,4,7-12,15-17H2
• InChIKey: KNKIDCYRDPCADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-9-oxa-2-azaspiro[5.5]undecane
• IUPAC传统名: 2-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-9-oxa-2-azaspiro[5.5]undecane
• 别名: 2-{[2-(benzylthio)pyrimidin-5-yl]methyl}-9-oxa-2-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.294134
• LogD (pH = 7.4): 3.048416
• Log P: 3.689654
• 摩尔折射率: 109.1927 cm^3
• 极化性: 42.233204 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.65
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5