6-methyl-2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile

• ChemBase编号: 328383
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: N1(c2c(C#N)ccc(n2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: N#Cc1ccc(nc1N1C[C@@H]2CC[C@H](C1)N(C2=O)C)C
• InChI: InChI=1S/C15H18N4O/c1-10-3-4-11(7-16)14(17-10)19-8-12-5-6-13(9-19)18(2)15(12)20/h3-4,12-13H,5-6,8-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: ISNNNWOPUIETAF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile
• 别名: 6-methyl-2-[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]nicotinonitrile

理论计算性质

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.198582
• LogD (pH = 7.4): 1.2031523
• Log P: 1.2032108
• 摩尔折射率: 76.501 cm^3
• 极化性: 28.659546 Å^3
• 极化表面积: 60.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.18
• 极化表面积: 60.23 Å^2