5-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 601379
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: N1(C(=O)c2cc3nn[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)nn[nH]2
• InChI: InChI=1S/C19H23N7O/c1-12-18(21-11-20-12)10-25-7-13-2-4-15(9-25)26(8-13)19(27)14-3-5-16-17(6-14)23-24-22-16/h3,5-6,11,13,15H,2,4,7-10H2,1H3,(H,20,21)(H,22,23,24)/t13-,15+/m0/s1
• InChIKey: SKBUMRZHUJUZNL-DZGCQCFKSA-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-1,2,3-benzotriazole
• 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-1,2,3-benzotriazole
• 别名: 5-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.28015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3628166
• LogD (pH = 7.4): 0.27062035
• Log P: 0.35642147
• 摩尔折射率: 102.8378 cm^3
• 极化性: 39.578053 Å^3
• 极化表面积: 93.8 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: 2
• Log P: 0.27
• LOG S: -3.4
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 3