(1S,5R)-6-(morpholine-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 673161
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1(C(=O)N2CCOCC2)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1)N1CCOCC1
• InChI: InChI=1S/C17H23N5O3/c23-16(15-9-18-3-4-19-15)21-10-13-1-2-14(12-21)22(11-13)17(24)20-5-7-25-8-6-20/h3-4,9,13-14H,1-2,5-8,10-12H2/t13-,14+/m0/s1
• InChIKey: HBSUUEJLPRDXBA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(morpholine-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(morpholine-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-morpholinylcarbonyl)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• LogD (pH = 5.5): -1.2388508
• LogD (pH = 7.4): -1.2388501
• Log P: -1.2388501
• 摩尔折射率: 89.9313 cm^3
• 极化性: 34.41454 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: -1.1
• LOG S: -2.09
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 5
• 质子供体: 0