3-methyl-7-{2-[(2-methylphenyl)sulfanyl]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 368945
• 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)CN(C(=O)CSc1c(C)cccc1)CCC2)C
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)CSc1ccccc1C
• InChI: InChI=1S/C17H22N2O3S/c1-13-6-3-4-7-14(13)23-10-15(20)19-9-5-8-17(12-19)11-18(2)16(21)22-17/h3-4,6-7H,5,8-12H2,1-2H3
• InChIKey: WIDVBEPGDXGTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{2-[(2-methylphenyl)sulfanyl]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-{2-[(2-methylphenyl)sulfanyl]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-{[(2-methylphenyl)thio]acetyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.818058
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0045817
• LogD (pH = 7.4): 2.0045817
• Log P: 2.0045817
• 摩尔折射率: 90.7516 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: 2.45
• LOG S: -3.73
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3