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

• ChemBase编号: 846848
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCn3ncnc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CCCn1ncnc1
• InChI: InChI=1S/C17H22N6O2S/c24-16(2-1-5-22-11-18-10-20-22)21-6-13-3-4-15(8-21)23(17(13)25)7-14-9-26-12-19-14/h9-13,15H,1-8H2/t13-,15+/m0/s1
• InChIKey: RRQAJHNOXDFAPP-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(1,3-thiazol-4-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(1,3-thiazol-4-ylmethyl)-3-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4193284
• LogD (pH = 7.4): -0.41894436
• Log P: -0.41893947
• 摩尔折射率: 108.1336 cm^3
• 极化性: 36.786465 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -1.19
• LOG S: -2.22
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6