1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 491399
• 分子式: C19H28N2OS
• 平均质量: 332.50342
• 单一同位素质量: 332.19223453
• SMILES: N1(C(=O)CSC)CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C19H28N2OS/c1-20-13-17(16-6-4-3-5-7-16)12-19(15-20)8-10-21(11-9-19)18(22)14-23-2/h3-7,17H,8-15H2,1-2H3
• InChIKey: DCHISBGNHRIWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(methylsulfanyl)ethanone
• 别名: 2-methyl-9-[(methylthio)acetyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9823502
• LogD (pH = 7.4): 0.39908817
• Log P: 2.3658588
• 摩尔折射率: 98.8427 cm^3
• 极化性: 38.541924 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: 3.21
• LOG S: -4.37
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3