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

• ChemBase编号: 779854
• 分子式: C21H32N2OS
• 平均质量: 360.55658
• 单一同位素质量: 360.22353465
• SMILES: N1(C(=O)CSCCC)CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CCCSCC(=O)N1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C21H32N2OS/c1-3-13-25-16-20(24)23-11-9-21(10-12-23)14-19(15-22(2)17-21)18-7-5-4-6-8-18/h4-8,19H,3,9-17H2,1-2H3
• InChIKey: PEBNDWLDHJKAQC-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-(propylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(propylsulfanyl)ethanone
• 别名: 2-methyl-4-phenyl-9-[(propylthio)acetyl]-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): -0.20679778
• LogD (pH = 7.4): 1.1746405
• Log P: 3.141411
• 摩尔折射率: 108.1645 cm^3
• 极化性: 42.232475 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.47
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5