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

• ChemBase编号: 475426
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1nc(no1)C)CC2)C(=O)C
• Canonical SMILES: Cc1noc(n1)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C15H22N4O4/c1-10-16-13(23-17-10)8-18-5-3-15(4-6-18)7-12(14(21)22)19(9-15)11(2)20/h12H,3-9H2,1-2H3,(H,21,22)
• InChIKey: AQXUYLWHXUVNMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8398619
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9476175
• LogD (pH = 7.4): -3.2727702
• Log P: -2.9588637
• 摩尔折射率: 82.2049 cm^3
• 极化性: 31.22229 Å^3
• 极化表面积: 99.77 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: 7
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.25
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3