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

• ChemBase编号: 673688
• 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)c3cnccc3)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C21H20N4O2/c22-10-15-3-6-17(7-4-15)21(27)25-13-16-5-8-19(25)14-24(12-16)20(26)18-2-1-9-23-11-18/h1-4,6-7,9,11,16,19H,5,8,12-14H2/t16-,19+/m0/s1
• InChIKey: PSFCCHZKYPRDPD-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• IUPAC传统名: 4-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• 别名: 4-{[(1S*,5R*)-3-(3-pyridinylcarbonyl)-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): 1.4029979
• LogD (pH = 7.4): 1.4078739
• Log P: 1.4079365
• 摩尔折射率: 101.3077 cm^3
• 极化性: 37.96249 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: -0.27
• LOG S: -3.17
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 2