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

• ChemBase编号: 782011
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(c1cc(ncn1)N(C)C)C2)CCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C20H24FN5O2/c1-24(2)18-10-19(23-13-22-18)25-11-16-17(12-25)28-20(27)26(16)9-3-4-14-5-7-15(21)8-6-14/h5-8,10,13,16-17H,3-4,9,11-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: OWFNAJJRFGOGSN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-fluorophenyl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[6-(dimethylamino)pyrimidin-4-yl]-3-[3-(4-fluorophenyl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[6-(dimethylamino)-4-pyrimidinyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3010087
• LogD (pH = 7.4): 3.5505939
• Log P: 3.6964574
• 摩尔折射率: 105.7078 cm^3
• 极化性: 38.97154 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.07
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5