(1S,3aS,4R,8aS,8bR)-4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-decahydropyrrolo[3,4-a]pyrrolizin-3-one

• ChemBase编号: 5377
• 分子式: C24H27F3N4O
• 平均质量: 444.4925896
• 单一同位素质量: 444.21369616
• SMILES: O=C1N(Cc2ccc(F)cc2)[C@@H]([C@H]2[C@H]3N(CCC3)[C@@H](c3ccc(cc3)C(N)N)[C@@H]12)C(F)F
• Canonical SMILES: FC([C@H]1N(Cc2ccc(cc2)F)C(=O)[C@H]2[C@@H]1[C@@H]1CCCN1[C@H]2c1ccc(cc1)C(N)N)F
• InChI: InChI=1S/C24H27F3N4O/c25-16-9-3-13(4-10-16)12-31-21(22(26)27)18-17-2-1-11-30(17)20(19(18)24(31)32)14-5-7-15(8-6-14)23(28)29/h3-10,17-23H,1-2,11-12,28-29H2/t17-,18-,19-,20-,21-/m0/s1
• InChIKey: VPNYXOTTXAXSIH-SXYSDOLCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3aS,4R,8aS,8bR)-4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-decahydropyrrolo[3,4-a]pyrrolizin-3-one
• IUPAC传统名: (1S,3aS,4R,8aS,8bR)-4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-octahydropyrrolo[3,4-a]pyrrolizin-3-one
• 别名: 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE

登记号

• PubChem SID: 160968806; 99444212
• PubChem CID: 46937090

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7390447
• LogD (pH = 7.4): -0.66625255
• Log P: 2.4012017
• 摩尔折射率: 114.9852 cm^3
• 极化性: 44.695576 Å^3
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.23
• LOG S: -3.99
• 溶解度: 4.60e-02 g/l

详细说明

DrugBank - DB07741

Drug information: experimental