N-[2-(3-methoxyphenyl)phenyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

• ChemBase编号: 523664
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(N1CC2(OCC1)CCCC2)Nc1c(c2cc(OC)ccc2)cccc1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C22H26N2O3/c1-26-18-8-6-7-17(15-18)19-9-2-3-10-20(19)23-21(25)24-13-14-27-22(16-24)11-4-5-12-22/h2-3,6-10,15H,4-5,11-14,16H2,1H3,(H,23,25)
• InChIKey: BLTCAFPZLLGGFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)phenyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)phenyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• 别名: N-(3'-methoxybiphenyl-2-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 12.74112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.874287
• LogD (pH = 7.4): 3.8742852
• Log P: 3.874287
• 摩尔折射率: 106.3678 cm^3
• 极化性: 41.94169 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.78
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3