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

• ChemBase编号: 716386
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1oc(cc1)c1c(C#N)cccc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(o1)c1ccccc1C#N
• InChI: InChI=1S/C22H25N3O3/c1-27-11-10-25-18-7-6-17(22(25)26)13-24(14-18)15-19-8-9-21(28-19)20-5-3-2-4-16(20)12-23/h2-5,8-9,17-18H,6-7,10-11,13-15H2,1H3/t17-,18+/m0/s1
• InChIKey: XSFAQMUGFYXYNG-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.975412
• LogD (pH = 7.4): 0.70157075
• Log P: 2.108906
• 摩尔折射率: 106.3151 cm^3
• 极化性: 42.203144 Å^3
• 极化表面积: 69.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.86
• 极化表面积: 69.71 Å^2
• 可自由旋转的化学键: 6