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

• ChemBase编号: 343462
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: N1(C(=O)c2ncccc2O)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Oc1cccnc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C17H20N4O2S/c22-15-2-1-5-18-16(15)17(23)21-7-12-3-4-14(21)9-20(6-12)8-13-10-24-11-19-13/h1-2,5,10-12,14,22H,3-4,6-9H2/t12-,14+/m0/s1
• InChIKey: VBPBORMNTQUUIH-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.552629
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.779281
• LogD (pH = 7.4): 1.3952023
• Log P: 1.4723012
• 摩尔折射率: 91.5521 cm^3
• 极化性: 35.085117 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.24
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3