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

• ChemBase编号: 690588
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(C(=O)N2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C18H23N5O2/c1-2-4-15-9-16(21-25-15)17(24)23-11-13-5-6-14(23)12-22(10-13)18-19-7-3-8-20-18/h3,7-9,13-14H,2,4-6,10-12H2,1H3/t13-,14+/m0/s1
• InChIKey: GNPZCFWGUGCDFA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-propyl-1,2-oxazole-3-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-propyl-1,2-oxazole-3-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-propyl-3-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): 2.2497337
• LogD (pH = 7.4): 2.2518609
• Log P: 2.251888
• 摩尔折射率: 95.2548 cm^3
• 极化性: 35.022587 Å^3
• 极化表面积: 75.36 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: 1.27
• LOG S: -2.77
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4