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

• ChemBase编号: 538700
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1oc(cc1)c1c(C#N)cccc1)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(o1)c1ccccc1C#N
• InChI: InChI=1S/C22H25N3O2/c1-2-11-25-18-8-7-17(22(25)26)13-24(14-18)15-19-9-10-21(27-19)20-6-4-3-5-16(20)12-23/h3-6,9-10,17-18H,2,7-8,11,13-15H2,1H3/t17-,18+/m0/s1
• InChIKey: UZOZVDKIIUJGEQ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[(1S,5R)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[(1S*,5R*)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]non-3-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): -0.11359167
• LogD (pH = 7.4): 1.5226958
• Log P: 3.035212
• 摩尔折射率: 104.5442 cm^3
• 极化性: 41.521973 Å^3
• 极化表面积: 60.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.64
• 极化表面积: 60.48 Å^2
• 可自由旋转的化学键: 5