7-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 789305
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(=O)N(CC2(O1)CN(Cc1n(c3ccc(cc3)OC)ccn1)CC2)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H22N4O3/c1-20-12-18(25-17(20)23)7-9-21(13-18)11-16-19-8-10-22(16)14-3-5-15(24-2)6-4-14/h3-6,8,10H,7,9,11-13H2,1-2H3
• InChIKey: AZLDPPNAOZNNMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{[1-(4-methoxyphenyl)-1H-imidazol-2-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22646882
• LogD (pH = 7.4): 1.0349902
• Log P: 1.1585779
• 摩尔折射率: 102.7404 cm^3
• 极化性: 36.633575 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.61
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4