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

• ChemBase编号: 429373
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1nc(no1)CSC)CC2
• Canonical SMILES: CSCc1noc(n1)CN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C14H20N4O4S/c1-23-8-10-15-12(22-17-10)7-18-4-2-14(3-5-18)9(13(20)21)6-11(19)16-14/h9H,2-8H2,1H3,(H,16,19)(H,20,21)
• InChIKey: HBUXUQQJBOVNPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6820426
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0987937
• LogD (pH = 7.4): -3.7784452
• Log P: -3.086751
• 摩尔折射率: 85.3448 cm^3
• 极化性: 32.53702 Å^3
• 极化表面积: 108.56 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: 2
• Log P: -0.83
• LOG S: -2.28
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 5