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

• ChemBase编号: 829521
• 分子式: C22H23FN2O4
• 平均质量: 398.4274232
• 单一同位素质量: 398.16418545
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cc2c(OCCO2)cc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H23FN2O4/c23-17-4-1-15(2-5-17)7-8-25-18-13-24(14-21(18)29-22(25)26)12-16-3-6-19-20(11-16)28-10-9-27-19/h1-6,11,18,21H,7-10,12-14H2/t18-,21+/m0/s1
• InChIKey: XABPTPPSCGHZCW-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[2-(4-fluorophenyl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[2-(4-fluorophenyl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1958911
• LogD (pH = 7.4): 3.174787
• Log P: 3.2249255
• 摩尔折射率: 104.4584 cm^3
• 极化性: 40.6224 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.15
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5