9-ethyl-1-methyl-4-{[2-(methylsulfanyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 652321
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: C12(N(CCN(C1)Cc1c(SC)cccc1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccccc1SC
• InChI: InChI=1S/C20H31N3OS/c1-4-23-12-11-20(10-9-19(23)24)16-22(14-13-21(20)2)15-17-7-5-6-8-18(17)25-3/h5-8H,4,9-16H2,1-3H3
• InChIKey: CUUGCSUMTSABAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-{[2-(methylsulfanyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-{[2-(methylsulfanyl)phenyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-[2-(methylthio)benzyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8975603
• LogD (pH = 7.4): 0.73517394
• Log P: 2.2628245
• 摩尔折射率: 107.7691 cm^3
• 极化性: 41.96649 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.8
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4