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

• ChemBase编号: 224291
• 分子式: C15H16BrN3O2
• 平均质量: 350.21044
• 单一同位素质量: 349.04258877
• SMILES: [C@]12([C@@H](C[C@H]3N2CCC3)C(=O)N)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: NC(=O)[C@@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cc(Br)cc1)CCC2
• InChI: InChI=1S/C15H16BrN3O2/c16-8-3-4-12-10(6-8)15(14(21)18-12)11(13(17)20)7-9-2-1-5-19(9)15/h3-4,6,9,11H,1-2,5,7H2,(H2,17,20)(H,18,21)/t9-,11-,15-/m0/s1
• InChIKey: KEQCBLVAMZALRY-ZSGNIPIJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280201
• PubChem CID: 51052267

理论计算性质

• Acid pKa: 12.4572525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.07744993
• LogD (pH = 7.4): 1.2647837
• Log P: 1.3534201
• 摩尔折射率: 82.8977 cm^3
• 极化性: 31.490477 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 1
• 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