(1R,5R)-6-benzyl-3-(3-phenyl-1,2-oxazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 384157
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)cc(no1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C24H25N3O2/c28-24(23-13-22(25-29-23)20-9-5-2-6-10-20)27-16-19-11-12-21(17-27)26(15-19)14-18-7-3-1-4-8-18/h1-10,13,19,21H,11-12,14-17H2/t19-,21-/m1/s1
• InChIKey: IZEJIWQLBNXLCG-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-(3-phenyl-1,2-oxazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(3-phenyl-1,2-oxazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(3-phenylisoxazol-5-yl)carbonyl]-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): 1.3014665
• LogD (pH = 7.4): 3.0607793
• Log P: 3.7305393
• 摩尔折射率: 113.4976 cm^3
• 极化性: 44.51927 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: 1.89
• LOG S: -3.64
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4