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

• ChemBase编号: 861420
• 分子式: C16H20ClN3O3S
• 平均质量: 369.8663
• 单一同位素质量: 369.0913902
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(ccs3)Cl)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1sccc1Cl)C
• InChI: InChI=1S/C16H20ClN3O3S/c1-18(2)13(21)9-20-11-4-3-10(15(20)22)7-19(8-11)16(23)14-12(17)5-6-24-14/h5-6,10-11H,3-4,7-9H2,1-2H3/t10-,11+/m0/s1
• InChIKey: GKGROBKSLBNJES-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(3-chlorothiophene-2-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(3-chlorothiophene-2-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(3-chloro-2-thienyl)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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.66422683
• LogD (pH = 7.4): 0.6642269
• Log P: 0.6642269
• 摩尔折射率: 91.8694 cm^3
• 极化性: 35.101376 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.73
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3