5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 404756
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cnc(C#N)cc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H22N4O2/c20-8-16-6-4-14(9-21-16)18(24)22-11-15-5-7-17(12-22)23(19(15)25)10-13-2-1-3-13/h4,6,9,13,15,17H,1-3,5,7,10-12H2/t15-,17+/m0/s1
• InChIKey: SLLFFKUAHIXBEU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(1S*,5R*)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.278327
• LogD (pH = 7.4): 1.2783281
• Log P: 1.2783281
• 摩尔折射率: 92.2102 cm^3
• 极化性: 35.247044 Å^3
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.32
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 3