2-(5-{[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 780655
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: N1(c2nccnc2)C[C@@H]2N(Cc3oc(cc3)c3c(C#N)cccc3)C[C@H](C1)CC2
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C23H23N5O/c24-11-18-3-1-2-4-21(18)22-8-7-20(29-22)16-27-13-17-5-6-19(27)15-28(14-17)23-12-25-9-10-26-23/h1-4,7-10,12,17,19H,5-6,13-16H2/t17-,19-/m1/s1
• InChIKey: GFKZZTXOVRNIAF-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[(1R*,5R*)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.047541004
• LogD (pH = 7.4): 1.6950262
• Log P: 2.8656504
• 摩尔折射率: 112.0966 cm^3
• 极化性: 43.732414 Å^3
• 极化表面积: 69.19 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: 2.83
• LOG S: -3.68
• 极化表面积: 69.19 Å^2
• 可自由旋转的化学键: 4