1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 333846
• 分子式: C14H26N2OS
• 平均质量: 270.43404
• 单一同位素质量: 270.17658446
• SMILES: N1(C(=O)CSC(C)C)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)CSC(C)C
• InChI: InChI=1S/C14H26N2OS/c1-12(2)18-10-13(17)16-8-5-14(6-9-16)4-7-15(3)11-14/h12H,4-11H2,1-3H3
• InChIKey: IEVHLRHCZXCFAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 2-(isopropylsulfanyl)-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}ethanone
• 别名: 8-[(isopropylthio)acetyl]-2-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.3853183
• LogD (pH = 7.4): -1.0669218
• Log P: 0.9883403
• 摩尔折射率: 78.9409 cm^3
• 极化性: 30.857107 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.14
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3