3-methyl-8-{2-[(2-methylphenyl)sulfanyl]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 449704
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CSc1c(C)cccc1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)C)CSc1ccccc1C
• InChI: InChI=1S/C17H22N2O3S/c1-13-5-3-4-6-14(13)23-11-15(20)19-9-7-17(8-10-19)12-18(2)16(21)22-17/h3-6H,7-12H2,1-2H3
• InChIKey: VMKPKRYIAYZKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{2-[(2-methylphenyl)sulfanyl]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{2-[(2-methylphenyl)sulfanyl]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-{[(2-methylphenyl)thio]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.845984
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5471786
• LogD (pH = 7.4): 1.5471786
• Log P: 1.5471786
• 摩尔折射率: 90.9724 cm^3
• 极化性: 35.22116 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.88
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3