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

• ChemBase编号: 753540
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1nc(sc1)NC)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1csc(n1)NC
• InChI: InChI=1S/C15H24N4O2S/c1-16-15-17-12(10-22-15)8-18-7-11-3-4-13(9-18)19(14(11)20)5-6-21-2/h10-11,13H,3-9H2,1-2H3,(H,16,17)/t11-,13+/m0/s1
• InChIKey: LMXJHZFIZLOMFV-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.68755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3756735
• LogD (pH = 7.4): 0.21982615
• Log P: 0.5226296
• 摩尔折射率: 87.5422 cm^3
• 极化性: 33.347145 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.83
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6