N-(2-phenylethyl)-6-(2-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 357649
• 分子式: C25H32N2O
• 平均质量: 376.53438
• 单一同位素质量: 376.25146365
• SMILES: C12(C(C1)C(=O)NCCc1ccccc1)CCN(CC(c1ccccc1)C)CC2
• Canonical SMILES: CC(c1ccccc1)CN1CCC2(CC1)CC2C(=O)NCCc1ccccc1
• InChI: InChI=1S/C25H32N2O/c1-20(22-10-6-3-7-11-22)19-27-16-13-25(14-17-27)18-23(25)24(28)26-15-12-21-8-4-2-5-9-21/h2-11,20,23H,12-19H2,1H3,(H,26,28)
• InChIKey: QZTAZHQLEDAUTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9742565
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.81240106
• LogD (pH = 7.4): 2.10638
• Log P: 4.1945953
• 摩尔折射率: 115.5172 cm^3
• 极化性: 45.111225 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.89
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7