(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 609145
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCc1cc(F)ccc1)Cc1c(onc1C)C
• Canonical SMILES: Fc1cccc(c1)CCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H26FN3O2/c1-14-20(15(2)27-23-14)13-25-19-7-6-17(21(25)26)11-24(12-19)9-8-16-4-3-5-18(22)10-16/h3-5,10,17,19H,6-9,11-13H2,1-2H3/t17-,19+/m0/s1
• InChIKey: NSKWQKHSVKUJCO-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 摩尔折射率: 102.9126 cm^3
• 极化性: 38.7216 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25163522
• LogD (pH = 7.4): 1.98126
• Log P: 2.5236254

Provided by Chembridge

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.06