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

• ChemBase编号: 373930
• 分子式: C16H19N5OS2
• 平均质量: 361.48496
• 单一同位素质量: 361.10310225
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(ncc3)SC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CSc1nccc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H19N5OS2/c1-23-16-17-5-4-14(19-16)20-6-11-2-3-13(8-20)21(15(11)22)7-12-9-24-10-18-12/h4-5,9-11,13H,2-3,6-8H2,1H3/t11-,13+/m0/s1
• InChIKey: ZSJYQILYBWTUBK-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[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-[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-[2-(methylthio)-4-pyrimidinyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9800721
• LogD (pH = 7.4): 2.2760096
• Log P: 2.2816474
• 摩尔折射率: 97.0128 cm^3
• 极化性: 36.490345 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 0.85
• LOG S: -2.56
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4