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

• ChemBase编号: 608614
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: [C@]123C(=O)N(C[C@@H]2C[C@H](N1CCC3)/C=C/c1ccc(F)cc1)Cc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C23H24FN3O/c24-20-7-4-17(5-8-20)6-9-21-13-19-16-26(15-18-3-1-11-25-14-18)22(28)23(19)10-2-12-27(21)23/h1,3-9,11,14,19,21H,2,10,12-13,15-16H2/b9-6+/t19-,21+,23-/m0/s1
• InChIKey: SCQFVEFXYRLNFI-ROVMIQBKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2488895
• LogD (pH = 7.4): 2.0635688
• Log P: 2.940158
• 摩尔折射率: 107.794 cm^3
• 极化性: 41.148262 Å^3
• 极化表面积: 36.44 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: 2.85
• LOG S: -3.54
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4