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

• ChemBase编号: 626743
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCOc1ccc(F)cc1)CC(=O)N(C)C
• Canonical SMILES: Fc1ccc(cc1)OCCCN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C20H28FN3O3/c1-22(2)19(25)14-24-17-7-4-15(20(24)26)12-23(13-17)10-3-11-27-18-8-5-16(21)6-9-18/h5-6,8-9,15,17H,3-4,7,10-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: UMLSPXZXHUCYCI-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5458976
• LogD (pH = 7.4): 0.21727781
• Log P: 0.9129433
• 摩尔折射率: 100.867 cm^3
• 极化性: 38.969543 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.46
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7