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

• ChemBase编号: 709143
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3onc(c3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C17H23N5O/c1-2-14-8-16(23-20-14)12-21-9-13-4-5-15(21)11-22(10-13)17-18-6-3-7-19-17/h3,6-8,13,15H,2,4-5,9-12H2,1H3/t13-,15-/m1/s1
• InChIKey: MHIGRCQLMFLXDD-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(3-ethyl-5-isoxazolyl)methyl]-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): -0.14294507
• LogD (pH = 7.4): 1.5781976
• Log P: 2.0946968
• 摩尔折射率: 90.1189 cm^3
• 极化性: 33.663322 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: 2.1
• LOG S: -2.27
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4