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

• ChemBase编号: 733669
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: N1(C(=O)CSc2c(C)cccc2)CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)CSc1ccccc1C
• InChI: InChI=1S/C17H22N2O2S/c1-13-4-2-3-5-14(13)22-11-16(21)19-8-6-17(7-9-19)10-15(20)18-12-17/h2-5H,6-12H2,1H3,(H,18,20)
• InChIKey: BFGGWFGWMKYROI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.228345
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1382418
• LogD (pH = 7.4): 1.1382419
• Log P: 1.1382419
• 摩尔折射率: 89.3703 cm^3
• 极化性: 34.514454 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 0.76
• LOG S: -2.17
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3