8-(cyclopentylcarbamoyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 762899
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)NC1CCCC1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)NC1CCCC1)C(=O)O
• InChI: InChI=1S/C15H23N3O4/c19-12-9-11(13(20)21)15(17-12)5-7-18(8-6-15)14(22)16-10-3-1-2-4-10/h10-11H,1-9H2,(H,16,22)(H,17,19)(H,20,21)
• InChIKey: LLHJKHAPNVJWGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclopentylcarbamoyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(cyclopentylcarbamoyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(cyclopentylamino)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.997145
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2908993
• LogD (pH = 7.4): -3.939373
• Log P: -0.77865577
• 摩尔折射率: 77.9423 cm^3
• 极化性: 30.353785 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.19
• LOG S: -2.6
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 2