5-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 704681
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(nc(on1)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN5O2/c1-21-19(26)18-22-17(27-23-18)12-25-10-14-4-7-16(25)11-24(9-14)8-13-2-5-15(20)6-3-13/h2-3,5-6,14,16H,4,7-12H2,1H3,(H,21,26)/t14-,16+/m0/s1
• InChIKey: ZGXIUSVWYVACBN-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7349214
• LogD (pH = 7.4): 1.0849253
• Log P: 1.8714095
• 摩尔折射率: 100.8803 cm^3
• 极化性: 37.602715 Å^3
• 极化表面积: 74.5 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: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.15
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5