(2'R,3R,7'aS)-5-fluoro-N-(3-methoxypropyl)-2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide

• ChemBase编号: 224528
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: [C@]12([C@@H](C[C@H]3N2CCC3)C(=O)NCCCOC)C(=O)Nc2c1cc(cc2)F
• Canonical SMILES: COCCCNC(=O)[C@@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cc(F)cc1)CCC2
• InChI: InChI=1S/C19H24FN3O3/c1-26-9-3-7-21-17(24)15-11-13-4-2-8-23(13)19(15)14-10-12(20)5-6-16(14)22-18(19)25/h5-6,10,13,15H,2-4,7-9,11H2,1H3,(H,21,24)(H,22,25)/t13-,15-,19-/m0/s1
• InChIKey: IFBGOCIEAPOPRI-RFUYNDQBSA-N

名称和登记号

名称

• IUPAC标准名: (2'R,3R,7'aS)-5-fluoro-N-(3-methoxypropyl)-2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide
• IUPAC传统名: (2'R,3R,7'aS)-5-fluoro-N-(3-methoxypropyl)-2-oxo-1',2',5',6',7',7'a-hexahydro-1H-spiro[indole-3,3'-pyrrolizine]-2'-carboxamide

登记号

• PubChem SID: 164280438
• PubChem CID: 52905039

理论计算性质

• Acid pKa: 12.663155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.93268186
• LogD (pH = 7.4): 0.6620407
• Log P: 0.9640298
• 摩尔折射率: 96.2969 cm^3
• 极化性: 36.417645 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds