(1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 333786
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)C)N)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Cc1nc(N)nc(c1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H20N6OS/c1-10-4-14(20-16(17)19-10)21-5-11-2-3-13(7-21)22(15(11)23)6-12-8-24-9-18-12/h4,8-9,11,13H,2-3,5-7H2,1H3,(H2,17,19,20)/t11-,13+/m0/s1
• InChIKey: QNSPAYWDWHCNAM-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-amino-6-methylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-amino-6-methyl-4-pyrimidinyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 17.019346
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.88272387
• LogD (pH = 7.4): 0.26366776
• Log P: 0.9558746
• 摩尔折射率: 93.5458 cm^3
• 极化性: 34.49241 Å^3
• 极化表面积: 88.24 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: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.09
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3