(2'S,3R,7'aS)-N-(4-methoxyphenyl)-5-methyl-2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide

• ChemBase编号: 216183
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(cc3)OC)C[C@H]3N2CCC3)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cc(C)cc1)CCC2
• InChI: InChI=1S/C23H25N3O3/c1-14-5-10-20-18(12-14)23(22(28)25-20)19(13-16-4-3-11-26(16)23)21(27)24-15-6-8-17(29-2)9-7-15/h5-10,12,16,19H,3-4,11,13H2,1-2H3,(H,24,27)(H,25,28)/t16-,19+,23-/m0/s1
• InChIKey: AIGVRVSZUIFPMJ-QUZZAMIASA-N

名称和登记号

名称

• IUPAC标准名: (2'S,3R,7'aS)-N-(4-methoxyphenyl)-5-methyl-2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxamide
• IUPAC传统名: (2'S,3R,7'aS)-N-(4-methoxyphenyl)-5-methyl-2-oxo-1',2',5',6',7',7'a-hexahydro-1H-spiro[indole-3,3'-pyrrolizine]-2'-carboxamide

登记号

• PubChem SID: 164272093
• PubChem CID: 8015901

理论计算性质

• Acid pKa: 12.727586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5986918
• LogD (pH = 7.4): 2.3716948
• Log P: 3.181662
• 摩尔折射率: 113.2344 cm^3
• 极化性: 42.505516 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 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