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

• ChemBase编号: 436515
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nc(on1)C(C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C16H24N4O4/c1-10(2)14-17-12(18-24-14)9-20-6-4-16(5-7-20)11(15(22)23)8-13(21)19(16)3/h10-11H,4-9H2,1-3H3,(H,22,23)
• InChIKey: BHICQMADOKELNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-8-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(5-isopropyl-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: 3.7943296
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8875926
• LogD (pH = 7.4): -2.8914683
• Log P: -1.8408624
• 摩尔折射率: 86.9627 cm^3
• 极化性: 33.04657 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: 0.46
• LOG S: -2.05
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4