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

• ChemBase编号: 771259
• 分子式: C17H21N5OS2
• 平均质量: 375.51154
• 单一同位素质量: 375.11875232
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cnc(nc1)SC)Cc1ncsc1
• Canonical SMILES: CSc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H21N5OS2/c1-24-17-18-4-12(5-19-17)6-21-7-13-2-3-15(9-21)22(16(13)23)8-14-10-25-11-20-14/h4-5,10-11,13,15H,2-3,6-9H2,1H3/t13-,15+/m0/s1
• InChIKey: VJMKNLYHHPHGNL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-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-5-yl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(methylthio)pyrimidin-5-yl]methyl}-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): 0.3455896
• LogD (pH = 7.4): 1.4499521
• Log P: 1.520543
• 摩尔折射率: 100.8134 cm^3
• 极化性: 38.699993 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.5
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5