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

• ChemBase编号: 487584
• 分子式: C20H23F3N4O
• 平均质量: 392.4180296
• 单一同位素质量: 392.18239604
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)[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)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N4O/c1-13-18(25-12-24-13)11-26-8-14-2-7-17(10-26)27(9-14)19(28)15-3-5-16(6-4-15)20(21,22)23/h3-6,12,14,17H,2,7-11H2,1H3,(H,24,25)/t14-,17+/m0/s1
• InChIKey: NVAYWGADJCAQKQ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06636001
• LogD (pH = 7.4): 1.7253515
• Log P: 2.223667
• 摩尔折射率: 100.8114 cm^3
• 极化性: 37.195114 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.5
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4