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

• ChemBase编号: 369101
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3c4c(non4)ccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc2c1non2)C1CCC1
• InChI: InChI=1S/C19H24N4O2/c24-19(14-3-1-4-14)23-10-13-7-8-16(12-23)22(9-13)11-15-5-2-6-17-18(15)21-25-20-17/h2,5-6,13-14,16H,1,3-4,7-12H2/t13-,16-/m1/s1
• InChIKey: VFRXBXIYZZCTJB-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC传统名: 4-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzoxadiazole
• 别名: 4-{[(1R*,5R*)-3-(cyclobutylcarbonyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48059538
• LogD (pH = 7.4): 1.2933339
• Log P: 2.1331303
• 摩尔折射率: 94.8204 cm^3
• 极化性: 37.456013 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.65
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3