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

• ChemBase编号: 761842
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(F)ccc1)Cc1c(onc1C)C
• Canonical SMILES: Fc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H24FN3O2/c1-13-19(14(2)26-22-13)12-24-18-7-6-16(20(24)25)10-23(11-18)9-15-4-3-5-17(21)8-15/h3-5,8,16,18H,6-7,9-12H2,1-2H3/t16-,18+/m0/s1
• InChIKey: GDKJVNYYZSCJII-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33560565
• LogD (pH = 7.4): 1.9316554
• Log P: 2.2349644
• 摩尔折射率: 98.1576 cm^3
• 极化性: 36.95855 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.61
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4