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

• ChemBase编号: 224688
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: [C@@]12([C@H](C(=O)Nc3ccccc3)C[C@H]3N1CCC3)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cccc1)CCC2)Nc1ccccc1
• InChI: InChI=1S/C21H21N3O2/c25-19(22-14-7-2-1-3-8-14)17-13-15-9-6-12-24(15)21(17)16-10-4-5-11-18(16)23-20(21)26/h1-5,7-8,10-11,15,17H,6,9,12-13H2,(H,22,25)(H,23,26)/t15-,17-,21-/m0/s1
• InChIKey: BGNAVPVVCKLCJF-WJPUGNRLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280598
• PubChem CID: 52905202

理论计算性质

• Acid pKa: 12.484452
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29493243
• LogD (pH = 7.4): 2.064999
• Log P: 2.825912
• 摩尔折射率: 101.73 cm^3
• 极化性: 38.223705 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2
• 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