6-[(2-hydroxynaphthalen-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 488447
• 分子式: C28H32N2O3
• 平均质量: 444.56528
• 单一同位素质量: 444.24129289
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1c3c(ccc1O)cccc3)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1c(O)ccc2c1cccc2
• InChI: InChI=1S/C28H32N2O3/c1-33-26-9-5-3-7-21(26)12-15-29-27(32)24-18-28(24)13-16-30(17-14-28)19-23-22-8-4-2-6-20(22)10-11-25(23)31/h2-11,24,31H,12-19H2,1H3,(H,29,32)
• InChIKey: IFEFZCZFRIBHJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-hydroxynaphthalen-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2-hydroxynaphthalen-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2-hydroxy-1-naphthyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.092898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7276424
• LogD (pH = 7.4): 2.0514343
• Log P: 2.7449946
• 摩尔折射率: 131.1849 cm^3
• 极化性: 52.115448 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.6
• LOG S: -4.68
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6