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

• ChemBase编号: 578729
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(Cc1c(n(nc1)CC)C)C2)CCc1ccc(F)cc1
• Canonical SMILES: CCn1ncc(c1C)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c1-3-25-14(2)16(10-22-25)11-23-12-18-19(13-23)27-20(26)24(18)9-8-15-4-6-17(21)7-5-15/h4-7,10,18-19H,3,8-9,11-13H2,1-2H3/t18-,19+/m0/s1
• InChIKey: RPQXMDBKKAYAAL-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(1-ethyl-5-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): 1.5638444
• LogD (pH = 7.4): 2.6320534
• Log P: 2.6960225
• 摩尔折射率: 112.3027 cm^3
• 极化性: 38.479694 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.45
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5