N-({8-[4-(1H-imidazol-1-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase编号: 539336
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C)CC2)CC1)c1ccc(n2cncc2)cc1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H26N4O3/c1-16(26)23-14-19-6-7-21(28-19)8-11-24(12-9-21)20(27)17-2-4-18(5-3-17)25-13-10-22-15-25/h2-5,10,13,15,19H,6-9,11-12,14H2,1H3,(H,23,26)
• InChIKey: CLGLCEUAADBFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[4-(1H-imidazol-1-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC传统名: N-({8-[4-(imidazol-1-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• 别名: N-({8-[4-(1H-imidazol-1-yl)benzoyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.463003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06855334
• LogD (pH = 7.4): 0.37423608
• Log P: 0.40678486
• 摩尔折射率: 115.8481 cm^3
• 极化性: 40.953667 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.82
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4