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

• ChemBase编号: 664329
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(c2nccnc2)C[C@@H]2N(Cc3cc(no3)c3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: c1ccc(cc1)c1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C21H23N5O/c1-2-4-17(5-3-1)20-10-19(27-24-20)15-25-12-16-6-7-18(25)14-26(13-16)21-11-22-8-9-23-21/h1-5,8-11,16,18H,6-7,12-15H2/t16-,18-/m1/s1
• InChIKey: BUYZFLOPAJUELJ-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.091822624
• LogD (pH = 7.4): 1.865653
• Log P: 2.6997035
• 摩尔折射率: 105.0541 cm^3
• 极化性: 41.01152 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.51
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4