1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 855310
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: n1(c(nnc1)SCC(=O)N1CCC2([C@@H](C[C@@H]2OCCO)O)CC1)C
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CSc1nncn1C)O
• InChI: InChI=1S/C15H24N4O4S/c1-18-10-16-17-14(18)24-9-13(22)19-4-2-15(3-5-19)11(21)8-12(15)23-7-6-20/h10-12,20-21H,2-9H2,1H3/t11-,12+/m1/s1
• InChIKey: MUPRXCYPDDTOBV-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: (1R*,3S*)-3-(2-hydroxyethoxy)-7-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.5468855
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9257143
• LogD (pH = 7.4): -1.9255918
• Log P: -1.9255903
• 摩尔折射率: 92.2011 cm^3
• 极化性: 35.000072 Å^3
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.37
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 6