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

• ChemBase编号: 785234
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1oc(cc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C20H23N3O/c1-22-11-15-6-7-17(13-22)23(12-15)14-18-8-9-20(24-18)19-5-3-2-4-16(19)10-21/h2-5,8-9,15,17H,6-7,11-14H2,1H3/t15-,17+/m0/s1
• InChIKey: YQUXYBCBFFXNMK-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8435088
• LogD (pH = 7.4): 0.487623
• Log P: 2.8154175
• 摩尔折射率: 95.5984 cm^3
• 极化性: 38.19162 Å^3
• 极化表面积: 43.41 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: 2.41
• LOG S: -2.86
• 极化表面积: 43.41 Å^2
• 可自由旋转的化学键: 3