1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]ethan-1-one

• ChemBase编号: 444246
• 分子式: C16H19FN6O
• 平均质量: 330.3600632
• 单一同位素质量: 330.16043748
• SMILES: n1(nc(nn1)c1ccc(cc1)F)CC(=O)N1C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CC(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C16H19FN6O/c1-21-7-6-12-8-22(9-14(12)21)15(24)10-23-19-16(18-20-23)11-2-4-13(17)5-3-11/h2-5,12,14H,6-10H2,1H3/t12-,14+/m0/s1
• InChIKey: MGIUVGXVDLSKHM-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]ethan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]ethanone
• 别名: (3aS,6aS)-5-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl}-1-methyloctahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4391391
• LogD (pH = 7.4): 0.33369845
• Log P: 1.513325
• 摩尔折射率: 109.8233 cm^3
• 极化性: 33.212193 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.7
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3