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

• ChemBase编号: 511532
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1nc(no1)CSC)CC2)C(=O)C
• Canonical SMILES: CSCc1noc(n1)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H24N4O4S/c1-11(21)20-10-16(7-12(20)15(22)23)3-5-19(6-4-16)8-14-17-13(9-25-2)18-24-14/h12H,3-10H2,1-2H3,(H,22,23)
• InChIKey: RAAQWTRENZFIBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-({3-[(methylsulfanyl)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-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-({3-[(methylthio)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: 3.829869
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.290249
• LogD (pH = 7.4): -2.7803855
• Log P: -2.2955267
• 摩尔折射率: 94.6851 cm^3
• 极化性: 36.186108 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.14
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5