6-[(2-methoxyphenyl)methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 324241
• 分子式: C25H32N2O2
• 平均质量: 392.53378
• 单一同位素质量: 392.24637827
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(Cc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)CC2C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C25H32N2O2/c1-29-23-12-6-5-11-21(23)19-27-16-13-25(14-17-27)18-22(25)24(28)26-15-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-12,22H,7,10,13-19H2,1H3,(H,26,28)
• InChIKey: IITMOADGMJQHQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-methoxyphenyl)methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2-methoxyphenyl)methyl]-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2-methoxybenzyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.697665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0448321
• LogD (pH = 7.4): 2.8108711
• Log P: 3.8278587
• 摩尔折射率: 117.3548 cm^3
• 极化性: 45.835117 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: 3.47
• LOG S: -4.46
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7