(5S,9aS,9bS)-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(5-methylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 820918
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: [C@]123C(=O)N(C[C@@H]2C[C@H](N1CCC3)/C=C/c1ccc(F)cc1)Cc1oc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)/C=C/[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccc(o1)C
• InChI: InChI=1S/C23H25FN2O2/c1-16-3-10-21(28-16)15-25-14-18-13-20(9-6-17-4-7-19(24)8-5-17)26-12-2-11-23(18,26)22(25)27/h3-10,18,20H,2,11-15H2,1H3/b9-6+/t18-,20+,23-/m0/s1
• InChIKey: PZYCOJGMZXHGLW-JUYOWEPASA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(5-methylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(5-methylfuran-2-yl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[(E)-2-(4-fluorophenyl)vinyl]-2-[(5-methyl-2-furyl)methyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9634207
• LogD (pH = 7.4): 2.7260334
• Log P: 3.4176383
• 摩尔折射率: 107.4915 cm^3
• 极化性: 40.683586 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.32
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4