(1S,5R)-3-(9H-purin-6-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 408924
• 分子式: C16H17N7OS
• 平均质量: 355.41748
• 单一同位素质量: 355.1215292
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c([nH]cn4)ncn3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H17N7OS/c24-16-10-1-2-12(23(16)4-11-6-25-9-21-11)5-22(3-10)15-13-14(18-7-17-13)19-8-20-15/h6-10,12H,1-5H2,(H,17,18,19,20)/t10-,12+/m0/s1
• InChIKey: AQFAJASGWIHQHJ-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(9H-purin-6-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(9H-purin-6-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(9H-purin-6-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.83924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5193576
• LogD (pH = 7.4): 0.6236293
• Log P: 0.6283646
• 摩尔折射率: 93.171 cm^3
• 极化性: 35.25555 Å^3
• 极化表面积: 90.9 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: 0.35
• LOG S: -3.39
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3