7-methyl-2-{2-[4-(methylsulfanyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 832697
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C18H24N2O2S/c1-19-10-3-8-18(17(19)22)9-11-20(13-18)16(21)12-14-4-6-15(23-2)7-5-14/h4-7H,3,8-13H2,1-2H3
• InChIKey: HYTALXHFGZJAKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{2-[4-(methylsulfanyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{2-[4-(methylsulfanyl)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-{[4-(methylthio)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8315295
• LogD (pH = 7.4): 1.8315299
• Log P: 1.8315299
• 摩尔折射率: 94.353 cm^3
• 极化性: 36.425648 Å^3
• 极化表面积: 40.62 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: 2.88
• LOG S: -2.94
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2