4-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase编号: 334844
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3c4c(non4)ccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C20H21N5O2/c26-20(15-6-8-21-9-7-15)25-11-14-4-5-17(13-25)24(10-14)12-16-2-1-3-18-19(16)23-27-22-18/h1-3,6-9,14,17H,4-5,10-13H2/t14-,17-/m1/s1
• InChIKey: TXCCKXIWOHPFGB-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC传统名: 4-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzoxadiazole
• 别名: 4-{[(1R*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2,1,3-benzoxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.93681186
• LogD (pH = 7.4): 0.8307902
• Log P: 1.5452673
• 摩尔折射率: 101.3338 cm^3
• 极化性: 39.2982 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.57
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3