4-phenyl-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

• ChemBase编号: 819703
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1([C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)C(=O)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CCCc1ccccc1
• InChI: InChI=1S/C21H26N4O/c26-20(9-4-8-17-6-2-1-3-7-17)25-15-18-10-11-19(25)16-24(14-18)21-22-12-5-13-23-21/h1-3,5-7,12-13,18-19H,4,8-11,14-16H2/t18-,19+/m0/s1
• InChIKey: OHLJXGXIQAXFFF-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 4-phenyl-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: (1S*,5R*)-6-(4-phenylbutanoyl)-3-(2-pyrimidinyl)-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): 3.201988
• LogD (pH = 7.4): 3.2041154
• Log P: 3.2041426
• 摩尔折射率: 103.1635 cm^3
• 极化性: 39.280716 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.0
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5