5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrazin-2-ol

• ChemBase编号: 789590
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: N1(C(=O)c2ncc(nc2)O)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C16H19N5O2S/c22-15-4-17-14(3-18-15)16(23)21-6-11-1-2-13(21)8-20(5-11)7-12-9-24-10-19-12/h3-4,9-11,13H,1-2,5-8H2,(H,18,22)/t11-,13+/m0/s1
• InChIKey: KKSKBHAGPLHYMW-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrazin-2-ol
• 别名: 5-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-pyrazinol

理论计算性质

JChem

• Acid pKa: 9.692358
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6715469
• LogD (pH = 7.4): 0.33763465
• Log P: 0.39457944
• 摩尔折射率: 89.7087 cm^3
• 极化性: 34.23131 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.06
• LOG S: -2.12
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3