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

• ChemBase编号: 550911
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CCCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-21(8-4-7-17-5-2-1-3-6-17)26-15-18-9-10-19(26)16-25(14-18)22(28)20-13-23-11-12-24-20/h1-3,5-6,11-13,18-19H,4,7-10,14-16H2/t18-,19+/m0/s1
• InChIKey: KOECCMUJVLVUBK-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 4-phenyl-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: (1S*,5R*)-6-(4-phenylbutanoyl)-3-(pyrazin-2-ylcarbonyl)-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): 1.5893203
• LogD (pH = 7.4): 1.5893209
• Log P: 1.5893209
• 摩尔折射率: 106.3106 cm^3
• 极化性: 40.981144 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.33
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5