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

• ChemBase编号: 472701
• 分子式: C16H24N4O5
• 平均质量: 352.38556
• 单一同位素质量: 352.17466989
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nc(no1)CCOC)CC2
• Canonical SMILES: COCCc1noc(n1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C16H24N4O5/c1-19-14(21)9-11(15(22)23)16(19)4-6-20(7-5-16)10-13-17-12(18-25-13)3-8-24-2/h11H,3-10H2,1-2H3,(H,22,23)
• InChIKey: LHJFMJBOZRULGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.791419
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5488527
• LogD (pH = 7.4): -4.0506268
• Log P: -3.552632
• 摩尔折射率: 88.9141 cm^3
• 极化性: 33.792133 Å^3
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.73
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 6