(1S,5R)-3-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 517196
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CSc3n(cnn3)C)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CSc1nncn1C)C
• InChI: InChI=1S/C17H25N5O2S/c1-12(2)6-7-22-14-5-4-13(16(22)24)8-21(9-14)15(23)10-25-17-19-18-11-20(17)3/h6,11,13-14H,4-5,7-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: ZWFMPFPPTWLUJS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 18.717321
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35631785
• LogD (pH = 7.4): 0.35644054
• Log P: 0.35644212
• 摩尔折射率: 100.8686 cm^3
• 极化性: 37.635544 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.33
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5