7-methyl-2-{2-[(2-methylphenyl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 342097
• 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)CSc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CSc1ccccc1C
• InChI: InChI=1S/C18H24N2O2S/c1-14-6-3-4-7-15(14)23-12-16(21)20-11-9-18(13-20)8-5-10-19(2)17(18)22/h3-4,6-7H,5,8-13H2,1-2H3
• InChIKey: VVXLLCIIHDGYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{2-[(2-methylphenyl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{2-[(2-methylphenyl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-{[(2-methylphenyl)thio]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 18.837132
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8738521
• LogD (pH = 7.4): 1.8738524
• Log P: 1.8738524
• 摩尔折射率: 94.3188 cm^3
• 极化性: 36.35466 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: 2.44
• LOG S: -3.71
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3