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

• ChemBase编号: 617130
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(C(=O)N2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)c(nc(o1)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)C
• InChI: InChI=1S/C17H21N5O2/c1-11-15(24-12(2)20-11)16(23)22-9-13-4-5-14(22)10-21(8-13)17-18-6-3-7-19-17/h3,6-7,13-14H,4-5,8-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: YFCNXLJXIZGRAZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(dimethyl-1,3-oxazole-5-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(dimethyl-1,3-oxazole-5-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2,4-dimethyl-1,3-oxazol-5-yl)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): 0.4490122
• LogD (pH = 7.4): 0.45114005
• Log P: 0.45116726
• 摩尔折射率: 89.5292 cm^3
• 极化性: 33.113613 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.08
• LOG S: -2.83
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2