8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 758291
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nc(on1)C1CCCC1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C18H26N4O4/c1-21-15(23)10-13(17(24)25)18(21)6-8-22(9-7-18)11-14-19-16(26-20-14)12-4-2-3-5-12/h12-13H,2-11H2,1H3,(H,24,25)
• InChIKey: VLQWITVLMYZXSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7936118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5173726
• LogD (pH = 7.4): -2.5218377
• Log P: -1.4704623
• 摩尔折射率: 94.3625 cm^3
• 极化性: 35.989086 Å^3
• 极化表面积: 99.77 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: 7
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.77
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4