6-[(3-hydroxy-4-methoxyphenyl)methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 339833
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(Cc1cc(c(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(cc1O)CN1CCC2(CC1)CC2C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C25H32N2O3/c1-30-23-10-9-20(16-22(23)28)18-27-14-11-25(12-15-27)17-21(25)24(29)26-13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,21,28H,5,8,11-15,17-18H2,1H3,(H,26,29)
• InChIKey: XUYKVBYVNQAOLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-hydroxy-4-methoxyphenyl)methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(3-hydroxy-4-methoxyphenyl)methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-hydroxy-4-methoxybenzyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.859704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1081297
• LogD (pH = 7.4): 2.8636122
• Log P: 3.4285977
• 摩尔折射率: 119.3357 cm^3
• 极化性: 46.42252 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.74
• LOG S: -4.04
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7