(1S,5R)-6-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 596651
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(C(=O)N2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)c(onc1)c1ccccc1
• Canonical SMILES: O=C(c1cnoc1c1ccccc1)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C21H21N5O2/c27-20(18-11-24-28-19(18)16-5-2-1-3-6-16)26-13-15-7-8-17(26)14-25(12-15)21-22-9-4-10-23-21/h1-6,9-11,15,17H,7-8,12-14H2/t15-,17+/m0/s1
• InChIKey: DLSOWHKZGFGNDI-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-phenyl-1,2-oxazole-4-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-phenyl-4-isoxazolyl)carbonyl]-3-(2-pyrimidinyl)-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): 2.2644572
• LogD (pH = 7.4): 2.2665846
• Log P: 2.2666118
• 摩尔折射率: 106.3658 cm^3
• 极化性: 40.485394 Å^3
• 极化表面积: 75.36 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: 1.35
• LOG S: -3.09
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3