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

• ChemBase编号: 818878
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cc(O)ccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cccc(c1)O
• InChI: InChI=1S/C20H21FN2O3/c21-16-6-4-14(5-7-16)8-9-23-18-12-22(13-19(18)26-20(23)25)11-15-2-1-3-17(24)10-15/h1-7,10,18-19,24H,8-9,11-13H2/t18-,19+/m0/s1
• InChIKey: PKCHFISRYOITHU-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.417014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.295221
• LogD (pH = 7.4): 3.342708
• Log P: 3.4082277
• 摩尔折射率: 95.4819 cm^3
• 极化性: 36.89834 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.57
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5