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

• ChemBase编号: 543542
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)C(=O)CCc1ccccc1
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O4/c25-19(9-6-16-4-2-1-3-5-16)24-15-22(14-18(24)21(27)28)10-12-23(13-11-22)20(26)17-7-8-17/h1-5,17-18H,6-15H2,(H,27,28)
• InChIKey: APDQRAIAGZXLHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8382716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11921798
• LogD (pH = 7.4): -1.4599193
• Log P: 1.7844772
• 摩尔折射率: 104.0181 cm^3
• 极化性: 40.557552 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.35
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5