5-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 561557
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: N1(C(=O)c2cnc(C#N)cc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C18H18N6O/c19-8-15-4-3-14(9-22-15)17(25)24-11-13-2-5-16(24)12-23(10-13)18-20-6-1-7-21-18/h1,3-4,6-7,9,13,16H,2,5,10-12H2/t13-,16+/m0/s1
• InChIKey: JUKSCSGFBGWJSR-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(1S*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3569592
• LogD (pH = 7.4): 1.3590868
• Log P: 1.3591139
• 摩尔折射率: 93.1028 cm^3
• 极化性: 34.502518 Å^3
• 极化表面积: 86.01 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: 5
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.52
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 2