1-ethyl-4-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 574116
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3cn(c(c3)C#N)CC)C[C@H](C1)CC2
• Canonical SMILES: N#Cc1cc(cn1CC)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C20H24N6O/c1-2-24-12-16(7-18(24)8-21)13-25-10-15-3-4-17(25)14-26(11-15)20(27)19-9-22-5-6-23-19/h5-7,9,12,15,17H,2-4,10-11,13-14H2,1H3/t15-,17-/m1/s1
• InChIKey: BVRNHVGADBCERL-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[(1R*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1127013
• LogD (pH = 7.4): 0.48960856
• Log P: 0.799888
• 摩尔折射率: 102.7313 cm^3
• 极化性: 38.920925 Å^3
• 极化表面积: 78.05 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: 5
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.56
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 4