8-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 361528
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C19H24N4O3/c1-25-16-5-3-15(4-6-16)23-12-9-20-17(23)13-22-10-2-7-19(8-11-22)14-21-18(24)26-19/h3-6,9,12H,2,7-8,10-11,13-14H2,1H3,(H,21,24)
• InChIKey: LALVFASHEABRTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.977933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5256243
• LogD (pH = 7.4): 1.1023184
• Log P: 1.5122242
• 摩尔折射率: 107.3537 cm^3
• 极化性: 38.472843 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 2.79
• LOG S: -3.17
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4