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

• ChemBase编号: 766981
• 分子式: C23H22FN3O2
• 平均质量: 391.4380832
• 单一同位素质量: 391.16960518
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c2c(cncc2)ccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)O[C@H]2[C@@H]1CN(C2)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C23H22FN3O2/c24-19-6-4-16(5-7-19)9-11-27-21-14-26(15-22(21)29-23(27)28)13-18-3-1-2-17-12-25-10-8-20(17)18/h1-8,10,12,21-22H,9,11,13-15H2/t21-,22+/m0/s1
• InChIKey: YQEQXTITFMQOCX-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-(isoquinolin-5-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[2-(4-fluorophenyl)ethyl]-5-(isoquinolin-5-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(4-fluorophenyl)ethyl]-5-(5-isoquinolinylmethyl)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): 1.5477647
• LogD (pH = 7.4): 3.1760843
• Log P: 3.4835975
• 摩尔折射率: 107.7943 cm^3
• 极化性: 42.8764 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 3.74
• LOG S: -3.37
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5