1-[(1S,5R)-6-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 347966
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-13-18(22-19(21-13)16-6-4-3-5-7-16)20(26)24-11-15-8-9-17(24)12-23(10-15)14(2)25/h3-7,15,17H,8-12H2,1-2H3,(H,21,22)/t15-,17+/m0/s1
• InChIKey: KFWVWESMEUQHHQ-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.56294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.400869
• LogD (pH = 7.4): 1.40671
• Log P: 1.4070501
• 摩尔折射率: 109.9066 cm^3
• 极化性: 38.33746 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.14
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2