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

• ChemBase编号: 571502
• 分子式: C16H20N6OS2
• 平均质量: 376.4996
• 单一同位素质量: 376.11400129
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(nc(c3)N)SC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CSc1nc(N)cc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H20N6OS2/c1-24-16-19-13(17)4-14(20-16)21-5-10-2-3-12(7-21)22(15(10)23)6-11-8-25-9-18-11/h4,8-10,12H,2-3,5-7H2,1H3,(H2,17,19,20)/t10-,12+/m0/s1
• InChIKey: HRVPRAHMAQCRKX-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.329728
• LogD (pH = 7.4): 1.6683022
• Log P: 2.0471792
• 摩尔折射率: 102.0267 cm^3
• 极化性: 37.643906 Å^3
• 极化表面积: 88.24 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.74
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4