2-[(1S,5R)-3-(dimethyl-1,3-thiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 634288
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N(CC(=O)N(C)C)[C@@H](C2)CC3)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C17H24N4O3S/c1-10-15(25-11(2)18-10)17(24)20-7-12-5-6-13(8-20)21(16(12)23)9-14(22)19(3)4/h12-13H,5-9H2,1-4H3/t12-,13+/m0/s1
• InChIKey: DXMPYAXQIUAPKV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(dimethyl-1,3-thiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(dimethyl-1,3-thiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8071214
• LogD (pH = 7.4): -0.8070332
• Log P: -0.8070321
• 摩尔折射率: 94.1994 cm^3
• 极化性: 35.80693 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.16
• LOG S: -2.18
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3