3-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile

• ChemBase编号: 492787
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H27N3O/c21-11-16-2-1-3-17(10-16)12-22-13-18-4-5-20(22)15-23(14-18)19-6-8-24-9-7-19/h1-3,10,18-20H,4-9,12-15H2/t18-,20-/m1/s1
• InChIKey: DTQNVBYICKSRLR-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• 别名: 3-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2148782
• LogD (pH = 7.4): 0.79701036
• Log P: 2.1491306
• 摩尔折射率: 96.6693 cm^3
• 极化性: 37.664497 Å^3
• 极化表面积: 39.5 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: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.72
• 极化表面积: 39.5 Å^2
• 可自由旋转的化学键: 3