2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-4-carbonitrile

• ChemBase编号: 776326
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: N1(c2nccc(C#N)c2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: N#Cc1ccnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H22N4/c21-11-17-8-9-22-20(10-17)24-14-18-6-7-19(15-24)23(13-18)12-16-4-2-1-3-5-16/h1-5,8-10,18-19H,6-7,12-15H2/t18-,19-/m1/s1
• InChIKey: DREGJQSGEJJJAF-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-4-carbonitrile
• 别名: 2-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]isonicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0519406
• LogD (pH = 7.4): 2.8075707
• Log P: 3.45585
• 摩尔折射率: 96.8489 cm^3
• 极化性: 36.81257 Å^3
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.15
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3