2-methoxy-4-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile

• ChemBase编号: 680579
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(c2c(c(ncc2)OC)C#N)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: COc1nccc(c1C#N)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C19H24N4O2/c1-13(2)7-9-23-15-5-4-14(19(23)24)11-22(12-15)17-6-8-21-18(25-3)16(17)10-20/h6-8,14-15H,4-5,9,11-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: QGGHZJXJWVYRAC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-4-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile
• 别名: 2-methoxy-4-[(1S*,5R*)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2734396
• LogD (pH = 7.4): 2.2753906
• Log P: 2.2754154
• 摩尔折射率: 97.4909 cm^3
• 极化性: 36.537598 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.63
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4