2-methyl-8-{[3-(methylsulfanyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 638043
• 分子式: C17H24N2OS
• 平均质量: 304.45026
• 单一同位素质量: 304.1609344
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cc(SC)ccc1)CC2)C
• Canonical SMILES: CSc1cccc(c1)CN1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C17H24N2OS/c1-18-13-17(11-16(18)20)6-8-19(9-7-17)12-14-4-3-5-15(10-14)21-2/h3-5,10H,6-9,11-13H2,1-2H3
• InChIKey: BTNHQXLZBQIKLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[3-(methylsulfanyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-{[3-(methylsulfanyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[3-(methylthio)benzyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.93136233
• LogD (pH = 7.4): 0.81093335
• Log P: 1.9828345
• 摩尔折射率: 89.9207 cm^3
• 极化性: 34.907883 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: 2.21
• LOG S: -3.31
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3