N-[2-(1H-imidazol-1-yl)ethyl]-6-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 412344
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C12(C(C1)C(=O)NCCn1cncc1)CCN(CC2)CCc1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)CCc1ccccc1)NCCn1cncc1
• InChI: InChI=1S/C21H28N4O/c26-20(23-10-15-25-14-9-22-17-25)19-16-21(19)7-12-24(13-8-21)11-6-18-4-2-1-3-5-18/h1-5,9,14,17,19H,6-8,10-13,15-16H2,(H,23,26)
• InChIKey: RTZQIUCUKUTBHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.615126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.096021
• LogD (pH = 7.4): -0.14029568
• Log P: 1.7234151
• 摩尔折射率: 103.6185 cm^3
• 极化性: 40.038704 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.31
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7