N-[2-(3-methoxyphenyl)ethyl]-6-(1-phenylcyclohexanecarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 576675
• 分子式: C30H38N2O3
• 平均质量: 474.63432
• 单一同位素质量: 474.28824309
• SMILES: C12(C(C1)C(=O)NCCc1cc(OC)ccc1)CCN(C(=O)C1(c3ccccc3)CCCCC1)CC2
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CC21CCN(CC2)C(=O)C1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C30H38N2O3/c1-35-25-12-8-9-23(21-25)13-18-31-27(33)26-22-29(26)16-19-32(20-17-29)28(34)30(14-6-3-7-15-30)24-10-4-2-5-11-24/h2,4-5,8-12,21,26H,3,6-7,13-20,22H2,1H3,(H,31,33)
• InChIKey: UPGVIOPEGQAWJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-6-(1-phenylcyclohexanecarbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-6-(1-phenylcyclohexanecarbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(3-methoxyphenyl)ethyl]-6-[(1-phenylcyclohexyl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.477467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6890306
• LogD (pH = 7.4): 4.6890316
• Log P: 4.6890316
• 摩尔折射率: 138.2106 cm^3
• 极化性: 53.978943 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -6.31
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6