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

• ChemBase编号: 524192
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc(cc1)c1c(C#N)cccc1)CC1CC1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C23H25N3O2/c24-11-17-3-1-2-4-21(17)22-10-9-20(28-22)15-25-13-18-7-8-19(14-25)26(23(18)27)12-16-5-6-16/h1-4,9-10,16,18-19H,5-8,12-15H2/t18-,19+/m0/s1
• InChIKey: NSHLIFKIMLEQFS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(1S,5R)-6-(cyclopropylmethyl)-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-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[(1S*,5R*)-6-(cyclopropylmethyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.34722194
• LogD (pH = 7.4): 2.1205232
• Log P: 2.9364588
• 摩尔折射率: 107.2136 cm^3
• 极化性: 42.63256 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: 2.8
• LOG S: -4.59
• 极化表面积: 60.48 Å^2
• 可自由旋转的化学键: 5