1-[(3aS,6aS)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 618999
• 分子式: C17H25N7OS
• 平均质量: 375.4917
• 单一同位素质量: 375.18412946
• SMILES: n1c([nH]nc1CC)SCC(=O)N1C[C@H]2N(Cc3n(ccn3)C)CC[C@H]2C1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1C[C@@H]2[C@H](C1)CCN2Cc1nccn1C
• InChI: InChI=1S/C17H25N7OS/c1-3-14-19-17(21-20-14)26-11-16(25)24-8-12-4-6-23(13(12)9-24)10-15-18-5-7-22(15)2/h5,7,12-13H,3-4,6,8-11H2,1-2H3,(H,19,20,21)/t12-,13+/m0/s1
• InChIKey: LDFFADRZYHMNBC-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-[(1-methylimidazol-2-yl)methyl]-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: (3aS,6aS)-5-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1-[(1-methyl-1H-imidazol-2-yl)methyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• Acid pKa: 8.256765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12492927
• LogD (pH = 7.4): 0.8266339
• Log P: 0.774918
• 摩尔折射率: 103.3124 cm^3
• 极化性: 38.98182 Å^3
• 极化表面积: 82.94 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: 1
• Log P: 0.7
• LOG S: -2.54
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6