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

• ChemBase编号: 591795
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cnc(C#N)cc3)C[C@H](C1)CC2)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H18N4O3S/c1-23(21,22)18-8-11-2-5-14(10-18)19(9-11)15(20)12-3-4-13(6-16)17-7-12/h3-4,7,11,14H,2,5,8-10H2,1H3/t11-,14+/m0/s1
• InChIKey: JMEJVTZSGFHAKG-SMDDNHRTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5653493
• LogD (pH = 7.4): -0.5653488
• Log P: -0.5653488
• 摩尔折射率: 83.8662 cm^3
• 极化性: 32.776863 Å^3
• 极化表面积: 94.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.76
• 极化表面积: 94.37 Å^2
• 可自由旋转的化学键: 1