3-methyl-7-{[4-(methylsulfanyl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 346010
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: C1(=O)N(CC2(O1)CN(Cc1ccc(SC)cc1)CCC2)C
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C16H22N2O2S/c1-17-11-16(20-15(17)19)8-3-9-18(12-16)10-13-4-6-14(21-2)7-5-13/h4-7H,3,8-12H2,1-2H3
• InChIKey: WQWZKYAHTHKTFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{[4-(methylsulfanyl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-{[4-(methylsulfanyl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-[4-(methylthio)benzyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2906902
• LogD (pH = 7.4): 2.0340528
• Log P: 2.625498
• 摩尔折射率: 86.4053 cm^3
• 极化性: 33.751144 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.45
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3