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

• ChemBase编号: 556498
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C)CCC2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C19H22N4O3/c1-22-12-19(26-18(22)25)8-5-10-23(11-9-19)17(24)16-15(20-13-21-16)14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H,20,21)
• InChIKey: RIHRIAXKNNZRIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.133548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2251836
• LogD (pH = 7.4): 1.2474213
• Log P: 1.2484431
• 摩尔折射率: 96.4374 cm^3
• 极化性: 37.955196 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: 1.73
• LOG S: -3.26
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2