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

• ChemBase编号: 487435
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)CCc1ccccc1)CC2)C(=O)C
• Canonical SMILES: O=C(N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C20H26N2O4/c1-15(23)22-14-20(13-17(22)19(25)26)9-11-21(12-10-20)18(24)8-7-16-5-3-2-4-6-16/h2-6,17H,7-14H2,1H3,(H,25,26)
• InChIKey: AVZPPCGSFFVGSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.821355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67690015
• LogD (pH = 7.4): -2.2477682
• Log P: 1.0046811
• 摩尔折射率: 96.6189 cm^3
• 极化性: 37.606216 Å^3
• 极化表面积: 77.92 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: 1.22
• LOG S: -2.85
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4