(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 347893
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)Nc3c(F)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)Nc1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c1-13-17(14(2)27-23-13)12-24-9-15-7-8-16(11-24)25(10-15)20(26)22-19-6-4-3-5-18(19)21/h3-6,15-16H,7-12H2,1-2H3,(H,22,26)/t15-,16+/m0/s1
• InChIKey: LOYYALYVTGZDDV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-N-(2-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.40818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.037060164
• LogD (pH = 7.4): 1.7655671
• Log P: 2.3046205
• 摩尔折射率: 103.2748 cm^3
• 极化性: 38.101368 Å^3
• 极化表面积: 61.61 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: 1
• Log P: 1.83
• LOG S: -3.48
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3