3-methyl-7-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 750077
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: C1(=O)N(CC2(O1)CN(Cc1n(cnc1)CC(C)C)CCC2)C
• Canonical SMILES: CC(Cn1cncc1CN1CCCC2(C1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C16H26N4O2/c1-13(2)8-20-12-17-7-14(20)9-19-6-4-5-16(11-19)10-18(3)15(21)22-16/h7,12-13H,4-6,8-11H2,1-3H3
• InChIKey: FSLRKBOFWONCRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(1-isobutyl-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.92700124
• LogD (pH = 7.4): 0.9498654
• Log P: 1.2667912
• 摩尔折射率: 85.1196 cm^3
• 极化性: 32.980507 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.17
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4