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

• ChemBase编号: 412031
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)NCC1CCCCC1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)NCC1CCCCC1)C(=O)O
• InChI: InChI=1S/C17H27N3O4/c21-14-10-13(15(22)23)17(19-14)6-8-20(9-7-17)16(24)18-11-12-4-2-1-3-5-12/h12-13H,1-11H2,(H,18,24)(H,19,21)(H,22,23)
• InChIKey: RVCWGZFIQLOAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(cyclohexylmethyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(cyclohexylmethylcarbamoyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[(cyclohexylmethyl)amino]carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0996685
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4331445
• LogD (pH = 7.4): -3.118229
• Log P: -0.019074347
• 摩尔折射率: 87.2741 cm^3
• 极化性: 34.007053 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 0.9
• LOG S: -2.43
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3