(3aS,6aR)-5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-[3-(4-fluorophenyl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 512295
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(Cc1[nH]c(nc1C)CC)C2)CCCc1ccc(F)cc1
• Canonical SMILES: CCc1nc(c([nH]1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCc1ccc(cc1)F)C
• InChI: InChI=1S/C21H27FN4O2/c1-3-20-23-14(2)17(24-20)11-25-12-18-19(13-25)28-21(27)26(18)10-4-5-15-6-8-16(22)9-7-15/h6-9,18-19H,3-5,10-13H2,1-2H3,(H,23,24)/t18-,19+/m0/s1
• InChIKey: UEMAJVPEDRENGL-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-[3-(4-fluorophenyl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-3-[3-(4-fluorophenyl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-[3-(4-fluorophenyl)propyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• Acid pKa: 14.463385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4018672
• LogD (pH = 7.4): 2.7697299
• Log P: 2.9128635
• 摩尔折射率: 104.5934 cm^3
• 极化性: 40.32723 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.31
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6