2-(2-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: 697480
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: N1(C(=O)Cc2c(F)cccc2)[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)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O/c1-14-19(23-13-22-14)12-24-9-15-6-7-17(11-24)25(10-15)20(26)8-16-4-2-3-5-18(16)21/h2-5,13,15,17H,6-12H2,1H3,(H,22,23)/t15-,17+/m0/s1
• InChIKey: JYKDIRWWPCASIA-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-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-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-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): -0.7516271
• LogD (pH = 7.4): 1.0112367
• Log P: 1.4686856
• 摩尔折射率: 99.1055 cm^3
• 极化性: 37.852333 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: 1.75
• LOG S: -3.29
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4