(1R,5R)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 844370
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3oc(nn3)c3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C22H23N5O2/c28-22(19-8-4-5-11-23-19)27-13-16-9-10-18(14-27)26(12-16)15-20-24-25-21(29-20)17-6-2-1-3-7-17/h1-8,11,16,18H,9-10,12-15H2/t16-,18-/m1/s1
• InChIKey: ARRKLHWUJRJWNQ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40354854
• LogD (pH = 7.4): 1.5755295
• Log P: 1.6604714
• 摩尔折射率: 120.2392 cm^3
• 极化性: 42.051556 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.83
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4