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

• ChemBase编号: 853585
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: N1(C(=O)N2CCOCC2)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)N1CCOCC1
• InChI: InChI=1S/C16H23N5O2/c22-16(19-5-7-23-8-6-19)21-11-13-1-2-14(21)12-20(10-13)15-9-17-3-4-18-15/h3-4,9,13-14H,1-2,5-8,10-12H2/t13-,14+/m0/s1
• InChIKey: YOUNBGQYDPMUAX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(morpholine-4-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(morpholine-4-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-morpholinylcarbonyl)-3-(2-pyrazinyl)-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): -0.2203011
• LogD (pH = 7.4): -0.22019282
• Log P: -0.22019143
• 摩尔折射率: 86.1736 cm^3
• 极化性: 32.667915 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.02
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1