N-(3-phenylphenyl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 524268
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(=O)(N1CC2(CCC1)CCOCC2)Nc1cc(c2ccccc2)ccc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCOCC2)Nc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c25-21(24-13-5-10-22(17-24)11-14-26-15-12-22)23-20-9-4-8-19(16-20)18-6-2-1-3-7-18/h1-4,6-9,16H,5,10-15,17H2,(H,23,25)
• InChIKey: YJQSYMNCAWGYQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylphenyl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-(3-phenylphenyl)-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide
• 别名: N-biphenyl-3-yl-9-oxa-2-azaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.277811
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7428117
• LogD (pH = 7.4): 3.742811
• Log P: 3.7428117
• 摩尔折射率: 105.0883 cm^3
• 极化性: 41.28692 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: 3.59
• LOG S: -4.82
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2