7-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 858438
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: c1(n(ccn1)C)SCCN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: O=C1CCC2(CN1CCSc1nccn1C)COCC2
• InChI: InChI=1S/C14H21N3O2S/c1-16-6-5-15-13(16)20-9-7-17-10-14(3-2-12(17)18)4-8-19-11-14/h5-6H,2-4,7-11H2,1H3
• InChIKey: YISZFVRGLRTCSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5025208
• LogD (pH = 7.4): 0.6772542
• Log P: 0.6801402
• 摩尔折射率: 79.7955 cm^3
• 极化性: 30.85227 Å^3
• 极化表面积: 47.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.88
• 极化表面积: 47.36 Å^2