N-(2-methyl-4-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)acetamide

• ChemBase编号: 352380
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(N1CCC2(CC1)CCOCC2)c1cc(c(NC(=O)C)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1C)C(=O)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C19H26N2O3/c1-14-13-16(3-4-17(14)20-15(2)22)18(23)21-9-5-19(6-10-21)7-11-24-12-8-19/h3-4,13H,5-12H2,1-2H3,(H,20,22)
• InChIKey: NCVMSZQHDDOMPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-4-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)acetamide
• IUPAC传统名: N-(2-methyl-4-{3-oxa-9-azaspiro[5.5]undecane-9-carbonyl}phenyl)acetamide
• 别名: N-[2-methyl-4-(3-oxa-9-azaspiro[5.5]undec-9-ylcarbonyl)phenyl]acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.866632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6372858
• LogD (pH = 7.4): 1.6372858
• Log P: 1.6372861
• 摩尔折射率: 95.549 cm^3
• 极化性: 35.619827 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.28
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2