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

• ChemBase编号: 598181
• 分子式: C17H22N4OS2
• 平均质量: 362.51278
• 单一同位素质量: 362.12350334
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(sc1)CC)Cc1ncsc1
• Canonical SMILES: CCc1scc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H22N4OS2/c1-2-16-19-14(10-24-16)6-20-5-12-3-4-15(8-20)21(17(12)22)7-13-9-23-11-18-13/h9-12,15H,2-8H2,1H3/t12-,15+/m0/s1
• InChIKey: PTPAYVQXTYSXTC-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-ethyl-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-ethyl-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-ethyl-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): 0.67804164
• LogD (pH = 7.4): 1.6515199
• Log P: 1.7009153
• 摩尔折射率: 95.198 cm^3
• 极化性: 36.96412 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.62
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5