8-(2-{[(2-methylphenyl)methyl]sulfanyl}acetyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 543404
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N1(C(=O)CSCc2c(C)cccc2)CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)CSCc1ccccc1C
• InChI: InChI=1S/C18H24N2O2S/c1-14-4-2-3-5-15(14)11-23-12-17(22)20-8-6-18(7-9-20)10-16(21)19-13-18/h2-5H,6-13H2,1H3,(H,19,21)
• InChIKey: HIXHDCRLXGUKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-{[(2-methylphenyl)methyl]sulfanyl}acetyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2-{[(2-methylphenyl)methyl]sulfanyl}acetyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[(2-methylbenzyl)thio]acetyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.452407
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3810536
• LogD (pH = 7.4): 1.3810536
• Log P: 1.3810536
• 摩尔折射率: 94.1069 cm^3
• 极化性: 36.372948 Å^3

Provided by Chembridge

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.47