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

• ChemBase编号: 562682
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(cs3)CO)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: OCc1csc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H22N4O3S/c1-10-15(11(2)24-19-10)7-21-14-4-3-12(16(21)23)5-20(6-14)17-18-13(8-22)9-25-17/h9,12,14,22H,3-8H2,1-2H3/t12-,14+/m0/s1
• InChIKey: WMCOIQVVRGPKHL-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.989604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9158251
• LogD (pH = 7.4): 0.9160711
• Log P: 0.91607434
• 摩尔折射率: 94.8025 cm^3
• 极化性: 35.39422 Å^3
• 极化表面积: 82.7 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: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.57
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4