1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutane-1,4-dione

• ChemBase编号: 422617
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)[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)CCC(=O)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-16-20(24-15-23-16)14-25-11-17-7-8-19(13-25)26(12-17)22(28)10-9-21(27)18-5-3-2-4-6-18/h2-6,15,17,19H,7-14H2,1H3,(H,23,24)/t17-,19+/m0/s1
• InChIKey: FQLVRZLAKZYQNB-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutane-1,4-dione
• 别名: 4-{(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-4-oxo-1-phenylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.00362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5401401
• LogD (pH = 7.4): 0.89857346
• Log P: 1.0707457
• 摩尔折射率: 108.8776 cm^3
• 极化性: 41.92829 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.4
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6