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

• ChemBase编号: 651402
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: c1(nc(on1)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C18H22FN5O2/c19-14-4-1-12(2-5-14)7-23-8-13-3-6-15(10-23)24(9-13)11-16-21-18(17(20)25)22-26-16/h1-2,4-5,13,15H,3,6-11H2,(H2,20,25)/t13-,15+/m0/s1
• InChIKey: KLWVRYPEUOZRJM-DZGCQCFKSA-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}-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}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97058445
• LogD (pH = 7.4): 0.84930795
• Log P: 1.6358227
• 摩尔折射率: 95.9836 cm^3
• 极化性: 35.772373 Å^3
• 极化表面积: 88.49 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: 1.1
• LOG S: -2.76
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5