8-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 742515
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C19H23N3O2/c1-14-16(21-17(20-14)15-6-3-2-4-7-15)18(23)22-11-9-19(10-12-22)8-5-13-24-19/h2-4,6-7H,5,8-13H2,1H3,(H,20,21)
• InChIKey: DGLCPFLHBIHOHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 10.572958
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0475106
• LogD (pH = 7.4): 2.053368
• Log P: 2.0537024
• 摩尔折射率: 103.67 cm^3
• 极化性: 35.97748 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.38
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2