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

• ChemBase编号: 215827
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: [C@@]12([C@@H](C(=O)Nc3ccc(cc3)OC)C[C@H]3N1CCC3)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C22H23N3O3/c1-28-16-10-8-14(9-11-16)23-20(26)18-13-15-5-4-12-25(15)22(18)17-6-2-3-7-19(17)24-21(22)27/h2-3,6-11,15,18H,4-5,12-13H2,1H3,(H,23,26)(H,24,27)/t15-,18+,22-/m0/s1
• InChIKey: RAWOHIWYAHGABO-REDKUUPNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271737
• PubChem CID: 7097390

理论计算性质

• Acid pKa: 12.496175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14236341
• LogD (pH = 7.4): 1.9120476
• Log P: 2.6682408
• 摩尔折射率: 108.1932 cm^3
• 极化性: 40.742264 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