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

• ChemBase编号: 634065
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1n[nH]c(c1)CC(C)C)CCc1ccc(F)cc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C21H27FN4O2/c1-14(2)9-17-10-18(24-23-17)11-25-12-19-20(13-25)28-21(27)26(19)8-7-15-3-5-16(22)6-4-15/h3-6,10,14,19-20H,7-9,11-13H2,1-2H3,(H,23,24)/t19-,20+/m0/s1
• InChIKey: QTETUCKKAWIBHH-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-{[5-(2-methylpropyl)-1H-pyrazol-3-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-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(4-fluorophenyl)ethyl]-5-[(5-isobutyl-1H-pyrazol-3-yl)methyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• Acid pKa: 14.354623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1883829
• LogD (pH = 7.4): 3.5440385
• Log P: 3.5511205
• 摩尔折射率: 105.4895 cm^3
• 极化性: 40.393547 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: 3.89
• LOG S: -4.56
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6