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

• ChemBase编号: 763109
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(Cc1c(nn(c1)CC=C)C)C2)CCc1ccc(F)cc1
• Canonical SMILES: C=CCn1nc(c(c1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C21H25FN4O2/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/h3-7,12,19-20H,1,8-11,13-14H2,2H3/t19-,20+/m0/s1
• InChIKey: PRQJUFAUKLZVQB-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-(prop-2-en-1-yl)-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-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]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): 1.8768026
• LogD (pH = 7.4): 2.9393024
• Log P: 3.002273
• 摩尔折射率: 116.1586 cm^3
• 极化性: 40.14555 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.74
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7