4-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 703532
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: N1(C(=O)[C@@H]2CN(c3c(C(=O)O)cncn3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)c1ncncc1C(=O)O
• InChI: InChI=1S/C16H17N5O3S/c22-15-10-1-2-12(21(15)5-11-7-25-9-19-11)6-20(4-10)14-13(16(23)24)3-17-8-18-14/h3,7-10,12H,1-2,4-6H2,(H,23,24)/t10-,12+/m0/s1
• InChIKey: RFQIQTKUTUPJKT-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid
• 别名: 4-[(1S*,5R*)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.637966
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7768587
• LogD (pH = 7.4): -2.298193
• Log P: -0.46047035
• 摩尔折射率: 91.5641 cm^3
• 极化性: 34.01259 Å^3
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.73
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4