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

• ChemBase编号: 561046
• 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)CC1CCC1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C20H25N3O/c21-10-16-5-2-6-17(9-16)11-22-13-18-7-8-19(14-22)23(20(18)24)12-15-3-1-4-15/h2,5-6,9,15,18-19H,1,3-4,7-8,11-14H2/t18-,19+/m0/s1
• InChIKey: NYAVTZOWXOJQBQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}benzonitrile
• 别名: 3-{[(1S*,5R*)-6-(cyclobutylmethyl)-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): 0.6550968
• LogD (pH = 7.4): 2.3336263
• Log P: 2.7535543
• 摩尔折射率: 94.41 cm^3
• 极化性: 36.645985 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: 2.47
• LOG S: -3.93
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 4