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

• ChemBase编号: 541829
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cn(nc1)C)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cnn(c1)C
• InChI: InChI=1S/C18H21FN4O2/c1-21-9-14(8-20-21)10-22-11-16-17(12-22)25-18(24)23(16)7-6-13-2-4-15(19)5-3-13/h2-5,8-9,16-17H,6-7,10-12H2,1H3/t16-,17+/m0/s1
• InChIKey: MHRPSDXFFXBSNZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-[(1-methylpyrazol-4-yl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(4-fluorophenyl)ethyl]-5-[(1-methyl-1H-pyrazol-4-yl)methyl]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): 1.1598798
• LogD (pH = 7.4): 2.095169
• Log P: 2.1396532
• 摩尔折射率: 102.4044 cm^3
• 极化性: 34.889053 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.55
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5