2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 772325
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: n1(c(nnc1)SCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC)C
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CSc1nncn1C
• InChI: InChI=1S/C15H25N5OS/c1-3-6-19-7-12-4-5-13(19)9-20(8-12)14(21)10-22-15-17-16-11-18(15)2/h11-13H,3-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: ZTFCRSYJSCBHFZ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.83
• LOG S: -3.12
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -2.4221346
• LogD (pH = 7.4): -0.69149345
• Log P: 0.5340623
• 摩尔折射率: 91.3498 cm^3
• 极化性: 34.488056 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.721952
• 质子受体: 4
• 质子供体: 0