2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile

• ChemBase编号: 435822
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: N1(C(=O)c2c(C#N)cccc2)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C20H19N5O2/c21-9-15-3-1-2-4-17(15)19(26)25-12-14-5-6-16(25)13-24(11-14)20(27)18-10-22-7-8-23-18/h1-4,7-8,10,14,16H,5-6,11-13H2/t14-,16+/m0/s1
• InChIKey: ASWYMLODAJCVTK-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• IUPAC传统名: 2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• 别名: 2-{[(1S*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.57611406
• LogD (pH = 7.4): 0.5761144
• Log P: 0.5761144
• 摩尔折射率: 98.7788 cm^3
• 极化性: 37.09797 Å^3
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.11
• LOG S: -2.46
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 2