N-[(4-methylphenyl)methyl]-2-oxa-7-azaspiro[4.5]decane-7-carboxamide

• ChemBase编号: 363452
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C(=O)(N1CC2(COCC2)CCC1)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C17H24N2O2/c1-14-3-5-15(6-4-14)11-18-16(20)19-9-2-7-17(12-19)8-10-21-13-17/h3-6H,2,7-13H2,1H3,(H,18,20)
• InChIKey: RNFWMOXGVUYTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)methyl]-2-oxa-7-azaspiro[4.5]decane-7-carboxamide
• IUPAC传统名: N-[(4-methylphenyl)methyl]-2-oxa-7-azaspiro[4.5]decane-7-carboxamide
• 别名: N-(4-methylbenzyl)-2-oxa-7-azaspiro[4.5]decane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 15.370423
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0272508
• LogD (pH = 7.4): 2.027251
• Log P: 2.027251
• 摩尔折射率: 83.2925 cm^3
• 极化性: 32.082745 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.03
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2