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

• ChemBase编号: 394226
• 分子式: C16H20N4OS2
• 平均质量: 348.4862
• 单一同位素质量: 348.10785328
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(ncs3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1scnc1C
• InChI: InChI=1S/C16H20N4OS2/c1-11-15(23-10-17-11)7-19-4-12-2-3-14(6-19)20(16(12)21)5-13-8-22-9-18-13/h8-10,12,14H,2-7H2,1H3/t12-,14+/m0/s1
• InChIKey: YEPSOXSOBAYZTC-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1,3-thiazol-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-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-methyl-1,3-thiazol-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0935013
• LogD (pH = 7.4): 0.6032028
• Log P: 1.0596524
• 摩尔折射率: 91.0282 cm^3
• 极化性: 35.130913 Å^3
• 极化表面积: 49.33 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: 0.18
• LOG S: -3.21
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4