6-[(4-methoxynaphthalen-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 403964
• 分子式: C29H34N2O3
• 平均质量: 458.59186
• 单一同位素质量: 458.25694296
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1c3c(c(cc1)OC)cccc3)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C29H34N2O3/c1-33-26-10-6-3-7-21(26)13-16-30-28(32)25-19-29(25)14-17-31(18-15-29)20-22-11-12-27(34-2)24-9-5-4-8-23(22)24/h3-12,25H,13-20H2,1-2H3,(H,30,32)
• InChIKey: KRLNCWIOGUDSOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-methoxynaphthalen-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(4-methoxynaphthalen-1-yl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(4-methoxy-1-naphthyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.760095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95666385
• LogD (pH = 7.4): 2.4879727
• Log P: 4.2150955
• 摩尔折射率: 135.6672 cm^3
• 极化性: 54.03914 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.19
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6