4-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile

• ChemBase编号: 794232
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: N1(C(=O)c2ccc(C#N)cc2)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H20N4O2/c22-11-15-1-4-17(5-2-15)21(27)25-13-16-3-6-19(25)14-24(12-16)20(26)18-7-9-23-10-8-18/h1-2,4-5,7-10,16,19H,3,6,12-14H2/t16-,19+/m0/s1
• InChIKey: SLLPCHGTOYXSED-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• IUPAC传统名: 4-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• 别名: 4-{[(1S*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4050865
• LogD (pH = 7.4): 1.4079005
• Log P: 1.4079365
• 摩尔折射率: 101.3077 cm^3
• 极化性: 37.96187 Å^3
• 极化表面积: 77.3 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: 4
• 质子供体: 0
• Log P: -0.36
• LOG S: -3.1
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 2