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

• ChemBase编号: 517016
• 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(C[C@H]1CC2)Cc1nc(sc1)C)Cc1ncsc1
• Canonical SMILES: Cc1scc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H20N4OS2/c1-11-18-14(9-23-11)5-19-4-12-2-3-15(7-19)20(16(12)21)6-13-8-22-10-17-13/h8-10,12,15H,2-7H2,1H3/t12-,15+/m0/s1
• InChIKey: IPIDNABUHNLZEN-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-methyl-1,3-thiazol-4-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-methyl-1,3-thiazol-4-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-methyl-1,3-thiazol-4-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): -0.076419204
• LogD (pH = 7.4): 0.9441936
• Log P: 1.0003796
• 摩尔折射率: 90.5711 cm^3
• 极化性: 35.131485 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: 0.38
• LOG S: -2.06
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4