7-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 687786
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C1(=O)N(CC2(O1)CN(Cc1n(cnc1)C1CCCCC1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1cncn1C1CCCCC1
• InChI: InChI=1S/C17H26N4O2/c1-19-11-17(23-16(19)22)7-8-20(12-17)10-15-9-18-13-21(15)14-5-3-2-4-6-14/h9,13-14H,2-8,10-12H2,1H3
• InChIKey: ZPYQBRGLKAVBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[(3-cyclohexylimidazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6033841
• LogD (pH = 7.4): 0.9068185
• Log P: 1.3043959
• 摩尔折射率: 87.745 cm^3
• 极化性: 34.09538 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.47
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3