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

• ChemBase编号: 610840
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(CN3[C@H]4CN(Cc5c(nc[nH]5)C)C[C@@H](C3)CC4)cccc1non2
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C19H24N6O/c1-13-18(21-12-20-13)11-24-7-14-5-6-16(10-24)25(8-14)9-15-3-2-4-17-19(15)23-26-22-17/h2-4,12,14,16H,5-11H2,1H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: FTMCLRWBBHKGLM-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0989645
• LogD (pH = 7.4): 0.48713732
• Log P: 1.3392454
• 摩尔折射率: 100.5854 cm^3
• 极化性: 39.309883 Å^3
• 极化表面积: 74.08 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: 1
• Log P: 1.12
• LOG S: -1.71
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4