3-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile

• ChemBase编号: 605414
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(C#N)ccc1)CC=C(C)C
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C20H25N3O/c1-15(2)8-9-23-19-7-6-18(20(23)24)13-22(14-19)12-17-5-3-4-16(10-17)11-21/h3-5,8,10,18-19H,6-7,9,12-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: CHQDGMGHOJRLMY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• 别名: 3-{[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49410218
• LogD (pH = 7.4): 2.248389
• Log P: 2.8896546
• 摩尔折射率: 96.9852 cm^3
• 极化性: 37.139603 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.34
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 4