8-[2-(methylsulfanyl)benzoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 682675
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(SC)cccc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccccc1SC)C
• InChI: InChI=1S/C20H28N2O3S/c1-4-7-15(2)22-14-20(25-19(22)24)10-12-21(13-11-20)18(23)16-8-5-6-9-17(16)26-3/h5-6,8-9,15H,4,7,10-14H2,1-3H3
• InChIKey: RJPTZZAIILKCDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(methylsulfanyl)benzoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(methylsulfanyl)benzoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[2-(methylthio)benzoyl]-1-oxa-3,8-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): 3.2651646
• LogD (pH = 7.4): 3.2651649
• Log P: 3.2651649
• 摩尔折射率: 105.2476 cm^3
• 极化性: 40.59772 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.76
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5