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

• ChemBase编号: 216072
• 分子式: C22H22ClN3O3
• 平均质量: 411.88138
• 单一同位素质量: 411.13496926
• SMILES: [C@@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@H]3N1CCC3)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cccc1)CCC2)Cl
• InChI: InChI=1S/C22H22ClN3O3/c1-29-19-9-8-13(23)11-18(19)24-20(27)16-12-14-5-4-10-26(14)22(16)15-6-2-3-7-17(15)25-21(22)28/h2-3,6-9,11,14,16H,4-5,10,12H2,1H3,(H,24,27)(H,25,28)/t14-,16+,22-/m0/s1
• InChIKey: XELZJZRNKWSHBN-PGKMIFDNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271982
• PubChem CID: 7097629

理论计算性质

• Acid pKa: 11.963905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88198364
• LogD (pH = 7.4): 2.6353164
• Log P: 3.2722855
• 摩尔折射率: 112.998 cm^3
• 极化性: 42.62348 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