5-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]pyrazin-2-ol

• ChemBase编号: 844674
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C13H17N3O3/c1-19-12-8-2-3-9(12)7-16(6-8)13(18)10-4-15-11(17)5-14-10/h4-5,8-9,12H,2-3,6-7H2,1H3,(H,15,17)/t8-,9+,12+
• InChIKey: FLJBRAUWZAAISB-GDGBQDQQSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]pyrazin-2-ol
• 别名: 5-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]carbonyl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.69561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.031284045
• LogD (pH = 7.4): -0.0334177
• Log P: -0.031256765
• 摩尔折射率: 68.0445 cm^3
• 极化性: 26.02798 Å^3
• 极化表面积: 75.55 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: 1
• Log P: -0.87
• LOG S: -1.69
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2