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

• ChemBase编号: 427835
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1sc(nn1)C(C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1nnc(s1)C(C)C)C
• InChI: InChI=1S/C15H22N4O3S/c1-9(2)12-16-17-14(23-12)19-6-4-15(5-7-19)10(13(21)22)8-11(20)18(15)3/h9-10H,4-8H2,1-3H3,(H,21,22)
• InChIKey: VEMAOOVKVPTQHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1117234
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7131953
• LogD (pH = 7.4): -2.4018326
• Log P: 0.6902967
• 摩尔折射率: 87.5263 cm^3
• 极化性: 32.639587 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.28
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3