2-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 838301
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(c2c(C#N)ccc(n2)C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1nc(C)ccc1C#N
• InChI: InChI=1S/C17H24N4O/c1-13-3-5-15(9-18)17(19-13)21-11-14-4-6-16(12-21)20(10-14)7-8-22-2/h3,5,14,16H,4,6-8,10-12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: NTESDDUVSYRPAW-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9309741
• LogD (pH = 7.4): 0.83899134
• Log P: 1.8157713
• 摩尔折射率: 87.8713 cm^3
• 极化性: 33.343185 Å^3
• 极化表面积: 52.39 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: 1.8
• LOG S: -2.19
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 4