8-acetyl-2-(1-phenylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 479551
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)C2(CC2)c2ccccc2)C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)C1(CC1)c1ccccc1)CCN(CC2)C(=O)C
• InChI: InChI=1S/C21H26N2O4/c1-15(24)22-11-9-20(10-12-22)13-17(18(25)26)23(14-20)19(27)21(7-8-21)16-5-3-2-4-6-16/h2-6,17H,7-14H2,1H3,(H,25,26)
• InChIKey: KKNZWBCFEDEALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-acetyl-2-(1-phenylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-acetyl-2-(1-phenylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-acetyl-2-[(1-phenylcyclopropyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9896214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32406572
• LogD (pH = 7.4): -1.969608
• Log P: 1.1953871
• 摩尔折射率: 99.2912 cm^3
• 极化性: 38.71967 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.78
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3