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

• ChemBase编号: 853436
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3oc(cc3)COC)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H25N3O5/c1-19(2)16(22)10-21-13-5-4-12(17(21)23)8-20(9-13)18(24)15-7-6-14(26-15)11-25-3/h6-7,12-13H,4-5,8-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: KJVWBXOBTJHTSE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[5-(methoxymethyl)furan-2-carbonyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[5-(methoxymethyl)furan-2-carbonyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[5-(methoxymethyl)-2-furoyl]-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): -0.9966747
• LogD (pH = 7.4): -0.99667466
• Log P: -0.99667466
• 摩尔折射率: 94.0102 cm^3
• 极化性: 35.742714 Å^3
• 极化表面积: 83.3 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: 5
• 质子供体: 0
• Log P: -0.79
• LOG S: -2.48
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 5