5-[(3aS,6aS)-1-[(4-fluoro-3-methylphenyl)methyl]-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-ethyl-4-methyl-1,3-oxazole

• ChemBase编号: 430906
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(C(=O)N2C[C@H]3N(Cc4cc(c(cc4)F)C)CC[C@H]3C2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1C[C@H]2[C@@H](C1)N(CC2)Cc1ccc(c(c1)C)F)C
• InChI: InChI=1S/C21H26FN3O2/c1-4-19-23-14(3)20(27-19)21(26)25-11-16-7-8-24(18(16)12-25)10-15-5-6-17(22)13(2)9-15/h5-6,9,16,18H,4,7-8,10-12H2,1-3H3/t16-,18+/m0/s1
• InChIKey: NWAQBUPNRFPEIC-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aS,6aS)-1-[(4-fluoro-3-methylphenyl)methyl]-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-ethyl-4-methyl-1,3-oxazole
• IUPAC传统名: 5-[(3aS,6aS)-1-[(4-fluoro-3-methylphenyl)methyl]-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-2-ethyl-4-methyl-1,3-oxazole
• 别名: (3aS,6aS)-5-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-1-(4-fluoro-3-methylbenzyl)octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3793603
• LogD (pH = 7.4): 2.0446877
• Log P: 2.441335
• 摩尔折射率: 102.3165 cm^3
• 极化性: 38.521244 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.78
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4