N-(2-methoxyphenyl)-6-{[4-(2-methylpropyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 324189
• 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)Nc1c(OC)cccc1)CCN(Cc1ccc(CC(C)C)cc1)CC2
• Canonical SMILES: COc1ccccc1NC(=O)C1CC21CCN(CC2)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C26H34N2O2/c1-19(2)16-20-8-10-21(11-9-20)18-28-14-12-26(13-15-28)17-22(26)25(29)27-23-6-4-5-7-24(23)30-3/h4-11,19,22H,12-18H2,1-3H3,(H,27,29)
• InChIKey: BXVTYCBIXHTDEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyphenyl)-6-{[4-(2-methylpropyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(2-methoxyphenyl)-6-{[4-(2-methylpropyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(4-isobutylbenzyl)-N-(2-methoxyphenyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.364833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9397899
• LogD (pH = 7.4): 3.5840714
• Log P: 5.077302
• 摩尔折射率: 123.7364 cm^3
• 极化性: 47.590054 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.76
• LOG S: -5.16
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5