3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one

• ChemBase编号: 335051
• 分子式: C13H19ClN4O3
• 平均质量: 314.76796
• 单一同位素质量: 314.11456817
• SMILES: n1c(n[nH]c1CCC(=O)N1CCC2([C@@H](C[C@@H]2O)O)CC1)Cl
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)CCc1[nH]nc(n1)Cl)O
• InChI: InChI=1S/C13H19ClN4O3/c14-12-15-10(16-17-12)1-2-11(21)18-5-3-13(4-6-18)8(19)7-9(13)20/h8-9,19-20H,1-7H2,(H,15,16,17)/t8-,9+
• InChIKey: QBBQSFUIMGKQNT-DTORHVGOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
• 别名: (1R*,3S*)-7-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-7-azaspiro[3.5]nonane-1,3-diol

理论计算性质

JChem

• Acid pKa: 8.375557
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0289079
• LogD (pH = 7.4): -1.0708942
• Log P: -1.0283436
• 摩尔折射率: 78.3196 cm^3
• 极化性: 29.675108 Å^3
• 极化表面积: 102.34 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: 3
• Log P: -0.37
• LOG S: -2.49
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 3