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

• ChemBase编号: 689985
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: N1(C(=O)c2c(nccc2)O)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Oc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1
• InChI: InChI=1S/C17H20N4O2S/c22-16-15(2-1-5-18-16)17(23)21-7-12-3-4-14(21)9-20(6-12)8-13-10-24-11-19-13/h1-2,5,10-12,14H,3-4,6-9H2,(H,18,22)/t12-,14+/m0/s1
• InChIKey: WUUWGQZAKFYDPQ-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.013914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.96671665
• LogD (pH = 7.4): 1.837993
• Log P: 1.8764015
• 摩尔折射率: 92.2376 cm^3
• 极化性: 35.083035 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: -0.95
• LOG S: -2.21
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3