5-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 765519
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C20H24N6O/c1-13-19(24-11-21-13)10-25-7-14-2-4-16(9-25)26(8-14)20(27)15-3-5-17-18(6-15)23-12-22-17/h3,5-6,11-12,14,16H,2,4,7-10H2,1H3,(H,21,24)(H,22,23)/t14-,16+/m0/s1
• InChIKey: WKCWFDVZBHOHDQ-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.744399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5015777
• LogD (pH = 7.4): 0.27923948
• Log P: 0.63207656
• 摩尔折射率: 103.7482 cm^3
• 极化性: 40.451214 Å^3
• 极化表面积: 80.91 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: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.06
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3