N-(4-methyl-5-{[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]sulfonyl}-1,3-thiazol-2-yl)acetamide

• ChemBase编号: 718580
• 分子式: C13H18N4O4S2
• 平均质量: 358.43642
• 单一同位素质量: 358.07694708
• SMILES: S(=O)(=O)(c1sc(nc1C)NC(=O)C)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)S(=O)(=O)c1sc(nc1C)NC(=O)C
• InChI: InChI=1S/C13H18N4O4S2/c1-7-12(22-13(15-7)16-8(2)18)23(20,21)17-9-3-4-10(17)6-14-11(19)5-9/h9-10H,3-6H2,1-2H3,(H,14,19)(H,15,16,18)/t9-,10+/m1/s1
• InChIKey: KYEQJZWKRFBRFN-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-5-{[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]sulfonyl}-1,3-thiazol-2-yl)acetamide
• IUPAC传统名: N-{4-methyl-5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl]-1,3-thiazol-2-yl}acetamide
• 别名: N-(4-methyl-5-{[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]sulfonyl}-1,3-thiazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.603664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6097191
• LogD (pH = 7.4): -0.60997385
• Log P: -0.6097158
• 摩尔折射率: 83.7207 cm^3
• 极化性: 32.940506 Å^3
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.05
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 2