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

• ChemBase编号: 588695
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C17H21N3O/c1-13(21)19-10-16-5-6-17(12-19)20(11-16)9-15-4-2-3-14(7-15)8-18/h2-4,7,16-17H,5-6,9-12H2,1H3/t16-,17+/m0/s1
• InChIKey: ILERRIAVSQOXPJ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.002073
• LogD (pH = 7.4): 0.75549895
• Log P: 1.4148388
• 摩尔折射率: 82.465 cm^3
• 极化性: 31.84784 Å^3
• 极化表面积: 47.34 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: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.69
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 2