5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 419582
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C15H18N4O/c1-18-13-4-5-14(18)10-19(7-6-13)15(20)11-2-3-12(8-16)17-9-11/h2-3,9,13-14H,4-7,10H2,1H3/t13-,14+/m0/s1
• InChIKey: JGFSGHFZRCKWHH-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.218767
• LogD (pH = 7.4): -0.48540026
• Log P: 0.7279233
• 摩尔折射率: 75.9194 cm^3
• 极化性: 28.90691 Å^3
• 极化表面积: 60.23 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: 4
• 质子供体: 0
• Log P: -0.02
• LOG S: -2.73
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 1