3-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile

• ChemBase编号: 627931
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)c2cc(C#N)ccc2)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H23N3O2/c21-10-14-3-1-6-17(9-14)20(25)23-12-15-7-8-18(23)13-22(11-15)19(24)16-4-2-5-16/h1,3,6,9,15-16,18H,2,4-5,7-8,11-13H2/t15-,18+/m0/s1
• InChIKey: DNRWPUOEMNXHEB-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• IUPAC传统名: 3-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• 别名: 3-{[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9957979
• LogD (pH = 7.4): 1.9957994
• Log P: 1.9957994
• 摩尔折射率: 94.7943 cm^3
• 极化性: 36.117264 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.86
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 2