(1R,5R)-3-benzoyl-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 704008
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3onc(c3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-2-17-10-19(25-21-17)14-22-11-15-8-9-18(22)13-23(12-15)20(24)16-6-4-3-5-7-16/h3-7,10,15,18H,2,8-9,11-14H2,1H3/t15-,18-/m1/s1
• InChIKey: PDRGPLBBMGQPPK-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-[(3-ethyl-5-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.71548766
• LogD (pH = 7.4): 2.268346
• Log P: 2.5293696
• 摩尔折射率: 97.9518 cm^3
• 极化性: 37.138187 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.94
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4