4-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile

• ChemBase编号: 411187
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2ccc(C#N)cc2)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H24N4O2/c1-14-20(15(2)27-23-14)13-24-10-17-5-8-19(12-24)25(11-17)21(26)18-6-3-16(9-22)4-7-18/h3-4,6-7,17,19H,5,8,10-13H2,1-2H3/t17-,19+/m0/s1
• InChIKey: RMMUQMSECUJRNC-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• IUPAC传统名: 4-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• 别名: 4-({(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23627986
• LogD (pH = 7.4): 1.4747028
• Log P: 1.9644902
• 摩尔折射率: 104.3187 cm^3
• 极化性: 38.89793 Å^3
• 极化表面积: 73.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -3.03
• 极化表面积: 73.37 Å^2
• 可自由旋转的化学键: 3