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

• ChemBase编号: 642405
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C16H22N4O2/c1-10-6-15(18-11(2)17-10)16(22)20-8-13-4-5-14(20)9-19(7-13)12(3)21/h6,13-14H,4-5,7-9H2,1-3H3/t13-,14+/m0/s1
• InChIKey: WGMXRTCVVNLPJA-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.099334195
• LogD (pH = 7.4): 0.09943565
• Log P: 0.09943694
• 摩尔折射率: 82.5807 cm^3
• 极化性: 31.268951 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.14
• LOG S: -2.6
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1