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

• ChemBase编号: 435333
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(F)cncc3)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)c1ccncc1F)C
• InChI: InChI=1S/C17H21FN4O3/c1-20(2)15(23)10-22-12-4-3-11(16(22)24)8-21(9-12)17(25)13-5-6-19-7-14(13)18/h5-7,11-12H,3-4,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: DCBQLOZSFCFCMV-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(3-fluoropyridine-4-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(3-fluoropyridine-4-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(3-fluoroisonicotinoyl)-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): -0.9276984
• LogD (pH = 7.4): -0.92767006
• Log P: -0.92766964
• 摩尔折射率: 88.2342 cm^3
• 极化性: 33.287376 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: -2.15
• LOG S: -1.21
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3