2-(2-chloro-4-fluorophenyl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 653217
• 分子式: C20H24ClFN4O
• 平均质量: 390.8821632
• 单一同位素质量: 390.16226731
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H24ClFN4O/c1-13-19(24-12-23-13)11-25-8-14-2-5-17(10-25)26(9-14)20(27)6-15-3-4-16(22)7-18(15)21/h3-4,7,12,14,17H,2,5-6,8-11H2,1H3,(H,23,24)/t14-,17+/m0/s1
• InChIKey: HFNYDKJGVMZBOA-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2-chloro-4-fluorophenyl)acetyl]-3-[(4-methyl-1H-imidazol-5-yl)methyl]-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): -0.16765563
• LogD (pH = 7.4): 1.6017386
• Log P: 2.0727303
• 摩尔折射率: 103.9103 cm^3
• 极化性: 39.75724 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: 1.91
• LOG S: -3.68
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4