7-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 523628
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCSCc1c(nc[nH]1)C
• Canonical SMILES: O=C1CCC2(CN1CCSCc1[nH]cnc1C)COCC2
• InChI: InChI=1S/C15H23N3O2S/c1-12-13(17-11-16-12)8-21-7-5-18-9-15(3-2-14(18)19)4-6-20-10-15/h11H,2-10H2,1H3,(H,16,17)
• InChIKey: VTBAHEUVFCNHPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• Acid pKa: 14.155436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.86828583
• LogD (pH = 7.4): -0.1389012
• Log P: -0.08951033
• 摩尔折射率: 84.7851 cm^3
• 极化性: 32.688057 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.55
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5