(1S,5R)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 569447
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O/c1-2-18-21-22-19(25-18)13-24-11-15-5-8-17(24)12-23(10-15)9-14-3-6-16(20)7-4-14/h3-4,6-7,15,17H,2,5,8-13H2,1H3/t15-,17+/m0/s1
• InChIKey: IEJMIHKGMKAABJ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6428247
• LogD (pH = 7.4): 1.2486305
• Log P: 2.0772302
• 摩尔折射率: 96.6214 cm^3
• 极化性: 36.464092 Å^3
• 极化表面积: 45.4 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: 2.53
• LOG S: -2.86
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5