(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2E)-3-phenylprop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 746829
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C/C=C/c1ccccc1)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-16-21(17(2)27-23-16)15-25-20-11-10-19(22(25)26)13-24(14-20)12-6-9-18-7-4-3-5-8-18/h3-9,19-20H,10-15H2,1-2H3/b9-6+/t19-,20+/m0/s1
• InChIKey: ZYRPOEFSOYXLDE-XCBOUCJHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2E)-3-phenylprop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2E)-3-phenylprop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(2E)-3-phenyl-2-propen-1-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5794224
• LogD (pH = 7.4): 2.2662826
• Log P: 2.702178
• 摩尔折射率: 108.2598 cm^3
• 极化性: 40.793102 Å^3
• 极化表面积: 49.58 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: 2.74
• LOG S: -4.21
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5