3-methyl-8-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 685577
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-14-16(22-17(21-14)15-7-4-3-5-8-15)18(25)24-11-6-9-20(10-12-24)13-23(2)19(26)27-20/h3-5,7-8H,6,9-13H2,1-2H3,(H,21,22)
• InChIKey: UVPLTXHQLFVYEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 10.573133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8993562
• LogD (pH = 7.4): 1.905214
• Log P: 1.9055482
• 摩尔折射率: 111.675 cm^3
• 极化性: 39.04168 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.46
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2