8-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 460573
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: n1(c(CN2C(=O)CCC3(OCCC3)CC2)cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1CCC2(CCC1=O)CCCO2)C
• InChI: InChI=1S/C17H27N3O2/c1-14(2)11-20-13-18-10-15(20)12-19-8-7-17(5-3-9-22-17)6-4-16(19)21/h10,13-14H,3-9,11-12H2,1-2H3
• InChIKey: DMHSFWXRJOLDHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.565586
• LogD (pH = 7.4): 1.0080059
• Log P: 1.0403677
• 摩尔折射率: 86.2501 cm^3
• 极化性: 33.289627 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.26
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4