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

• ChemBase编号: 369037
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1ccc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(cc1)CN1CCC2(CC1)CC2C(=O)NCCc1ccccc1OC
• InChI: InChI=1S/C26H34N2O2/c1-3-20-8-10-21(11-9-20)19-28-16-13-26(14-17-28)18-23(26)25(29)27-15-12-22-6-4-5-7-24(22)30-2/h4-11,23H,3,12-19H2,1-2H3,(H,27,29)
• InChIKey: WDWWRUNAZXQOHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.733617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2007607
• LogD (pH = 7.4): 2.8429568
• Log P: 4.34128
• 摩尔折射率: 122.396 cm^3
• 极化性: 47.59991 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.98
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6