3-hexyl-8-(4-methyl-1H-imidazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 715152
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCCCCC)CC2)c(nc[nH]1)C
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C18H28N4O3/c1-3-4-5-6-9-22-12-18(25-17(22)24)7-10-21(11-8-18)16(23)15-14(2)19-13-20-15/h13H,3-12H2,1-2H3,(H,19,20)
• InChIKey: ZKAIWVCHBCPONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-(4-methyl-1H-imidazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-(5-methyl-3H-imidazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[(4-methyl-1H-imidazol-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 10.923751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9109948
• LogD (pH = 7.4): 1.0402999
• Log P: 1.0424112
• 摩尔折射率: 94.6957 cm^3
• 极化性: 36.17776 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.75
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6