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

• ChemBase编号: 488759
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1n(ccn1)CC)CCc1ccc(F)cc1
• Canonical SMILES: CCn1ccnc1CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O2/c1-2-23-10-8-21-18(23)13-22-11-16-17(12-22)26-19(25)24(16)9-7-14-3-5-15(20)6-4-14/h3-6,8,10,16-17H,2,7,9,11-13H2,1H3/t16-,17+/m0/s1
• InChIKey: CNDHVAAZLDNQHA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-[(1-ethyl-1H-imidazol-2-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-ethylimidazol-2-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[(1-ethyl-1H-imidazol-2-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): 1.621061
• LogD (pH = 7.4): 2.2249112
• Log P: 2.2469735
• 摩尔折射率: 95.4281 cm^3
• 极化性: 36.729256 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: 2.44
• LOG S: -2.77
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5