2-acetyl-8-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 425665
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(CCc1ccccc1)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)CCc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-15(22)21-14-19(13-17(21)18(23)24)8-11-20(12-9-19)10-7-16-5-3-2-4-6-16/h2-6,17H,7-14H2,1H3,(H,23,24)
• InChIKey: DFKUYWRUKUGPLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.782509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.22522
• LogD (pH = 7.4): -1.2216953
• Log P: -1.2198648
• 摩尔折射率: 92.3924 cm^3
• 极化性: 35.982742 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.92
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4