1-{2-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 709241
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2c(C(=O)C)cccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1C(=O)C)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H26N4O2/c1-14-20(23-13-22-14)12-24-9-16-7-8-17(11-24)25(10-16)21(27)19-6-4-3-5-18(19)15(2)26/h3-6,13,16-17H,7-12H2,1-2H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: ZEGMYBBSTXXDKP-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.03956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52210444
• LogD (pH = 7.4): 0.7804614
• Log P: 0.90346587
• 摩尔折射率: 105.2405 cm^3
• 极化性: 39.871162 Å^3
• 极化表面积: 69.3 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: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.85
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4