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

• ChemBase编号: 655973
• 分子式: C17H24N4O2S2
• 平均质量: 380.52806
• 单一同位素质量: 380.13406803
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CSc3sc(nn3)C)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CSc1nnc(s1)C)C
• InChI: InChI=1S/C17H24N4O2S2/c1-11(2)6-7-21-14-5-4-13(16(21)23)8-20(9-14)15(22)10-24-17-19-18-12(3)25-17/h6,13-14H,4-5,7-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: BLOWBXDQIVHZRF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[(5-methyl-1,3,4-thiadiazol-2-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-[(5-methyl-1,3,4-thiadiazol-2-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-methylbut-2-en-1-yl)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 18.735275
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1097959
• LogD (pH = 7.4): 1.1097986
• Log P: 1.1097986
• 摩尔折射率: 102.5728 cm^3
• 极化性: 38.640556 Å^3
• 极化表面积: 66.4 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: 2.69
• LOG S: -4.27
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5