N-(3-acetamido-4-methoxyphenyl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 354840
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(N1CC2(CCC1)CCOCC2)Nc1cc(NC(=O)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)N1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C19H27N3O4/c1-14(23)20-16-12-15(4-5-17(16)25-2)21-18(24)22-9-3-6-19(13-22)7-10-26-11-8-19/h4-5,12H,3,6-11,13H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: AYWPBLRRYYCIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamido-4-methoxyphenyl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-(3-acetamido-4-methoxyphenyl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• 别名: N-[3-(acetylamino)-4-methoxyphenyl]-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• 极化性: 37.741493 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.410989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1756253
• LogD (pH = 7.4): 1.1756214
• Log P: 1.1756253
• 摩尔折射率: 101.2783 cm^3

Provided by Chembridge

• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.75