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

• ChemBase编号: 752155
• 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(Cc1c(nn(c1)CCC)C)C2)CCc1ccc(F)cc1
• Canonical SMILES: CCCn1nc(c(c1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C21H27FN4O2/c1-3-9-25-12-17(15(2)23-25)11-24-13-19-20(14-24)28-21(27)26(19)10-8-16-4-6-18(22)7-5-16/h4-7,12,19-20H,3,8-11,13-14H2,1-2H3/t19-,20+/m0/s1
• InChIKey: BINVZAJPPFFAHR-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.31321 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0476925
• LogD (pH = 7.4): 3.0906506
• Log P: 3.1503537
• 摩尔折射率: 116.2685 cm^3

Provided by Chembridge

• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.94