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

• ChemBase编号: 487463
• 分子式: C12H18N4O2S
• 平均质量: 282.36192
• 单一同位素质量: 282.11504684
• SMILES: c1(sc(nn1)C)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1nnc(s1)C
• InChI: InChI=1S/C12H18N4O2S/c1-8-14-15-11(19-8)16-4-2-12(3-5-16)6-9(10(17)18)13-7-12/h9,13H,2-7H2,1H3,(H,17,18)
• InChIKey: ZQSABOHWKGIDNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 27.394611 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 2.0019453
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1091938
• LogD (pH = 7.4): -2.1091106
• Log P: -2.1090872
• 摩尔折射率: 73.2026 cm^3

Provided by Chembridge

• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.79