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

• ChemBase编号: 793703
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1oc(cc1)CO)CCc1ccc(F)cc1
• Canonical SMILES: OCc1ccc(o1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O4/c20-14-3-1-13(2-4-14)7-8-22-17-10-21(11-18(17)26-19(22)24)9-15-5-6-16(12-23)25-15/h1-6,17-18,23H,7-12H2/t17-,18+/m0/s1
• InChIKey: QXQYLXCTNFIFDB-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.72601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95154697
• LogD (pH = 7.4): 1.8809234
• Log P: 1.9246911
• 摩尔折射率: 92.5853 cm^3
• 极化性: 35.675552 Å^3
• 极化表面积: 66.15 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: 1
• Log P: 2.2
• LOG S: -2.85
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6