2-[(1S,5R)-3-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 742197
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N(CC(=O)N(C)C)[C@@H](C2)CC3)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C16H23N5O3S/c1-4-12-14(25-18-17-12)16(24)20-7-10-5-6-11(8-20)21(15(10)23)9-13(22)19(2)3/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1
• InChIKey: YUKBRWKPDOBTIV-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(4-ethyl-1,2,3-thiadiazol-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29961637
• LogD (pH = 7.4): -0.29961613
• Log P: -0.29961613
• 摩尔折射率: 93.4752 cm^3
• 极化性: 35.0891 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.37
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4