6-[(2-methoxynaphthalen-1-yl)methyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 417560
• 分子式: C28H32N2O2
• 平均质量: 428.56588
• 单一同位素质量: 428.24637827
• SMILES: C12(C(C1)C(=O)NCCc1ccccc1)CCN(Cc1c3c(ccc1OC)cccc3)CC2
• Canonical SMILES: COc1ccc2c(c1CN1CCC3(CC1)CC3C(=O)NCCc1ccccc1)cccc2
• InChI: InChI=1S/C28H32N2O2/c1-32-26-12-11-22-9-5-6-10-23(22)24(26)20-30-17-14-28(15-18-30)19-25(28)27(31)29-16-13-21-7-3-2-4-8-21/h2-12,25H,13-20H2,1H3,(H,29,31)
• InChIKey: NHSKZAAVBQGQPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-methoxynaphthalen-1-yl)methyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2-methoxynaphthalen-1-yl)methyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2-methoxy-1-naphthyl)methyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.713745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2110205
• LogD (pH = 7.4): 2.8376174
• Log P: 4.372767
• 摩尔折射率: 129.204 cm^3
• 极化性: 51.551052 Å^3
• 极化表面积: 41.57 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: 4.27
• LOG S: -5.06
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6