(3aS,6aR)-5-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-3-[3-(4-fluorophenyl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 728852
• 分子式: C21H22FN3O4
• 平均质量: 399.4154832
• 单一同位素质量: 399.15943442
• SMILES: c1(C(=O)N2C[C@@H]3N(C(=O)O[C@@H]3C2)CCCc2ccc(F)cc2)c(C2CC2)ocn1
• Canonical SMILES: O=C(c1ncoc1C1CC1)N1C[C@H]2[C@@H](C1)OC(=O)N2CCCc1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O4/c22-15-7-3-13(4-8-15)2-1-9-25-16-10-24(11-17(16)29-21(25)27)20(26)18-19(14-5-6-14)28-12-23-18/h3-4,7-8,12,14,16-17H,1-2,5-6,9-11H2/t16-,17+/m0/s1
• InChIKey: BAKGXGVGJPPDSZ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4640298
• LogD (pH = 7.4): 2.4640298
• Log P: 2.4640298
• 摩尔折射率: 101.1116 cm^3
• 极化性: 38.435665 Å^3
• 极化表面积: 75.88 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: 1.22
• LOG S: -3.15
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6