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

• ChemBase编号: 756896
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1c(C#N)cccc1)CC1CC1
• Canonical SMILES: N#Cc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H23N3O/c20-9-15-3-1-2-4-16(15)11-21-12-17-7-8-18(13-21)22(19(17)23)10-14-5-6-14/h1-4,14,17-18H,5-8,10-13H2/t17-,18+/m0/s1
• InChIKey: KQCYOLKVJNIWKB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• 别名: 2-{[(1S*,5R*)-6-(cyclopropylmethyl)-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): 0.6787093
• LogD (pH = 7.4): 2.1238165
• Log P: 2.3089857
• 摩尔折射率: 89.809 cm^3
• 极化性: 34.803177 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: 1.91
• LOG S: -3.35
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 4