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

• ChemBase编号: 224824
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [C@@]12([C@@H](C[C@H]3N1CCC3)C(=O)NCCCOC)C(=O)Nc1c2cccc1
• Canonical SMILES: COCCCNC(=O)[C@@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C19H25N3O3/c1-25-11-5-9-20-17(23)15-12-13-6-4-10-22(13)19(15)14-7-2-3-8-16(14)21-18(19)24/h2-3,7-8,13,15H,4-6,9-12H2,1H3,(H,20,23)(H,21,24)/t13-,15-,19-/m0/s1
• InChIKey: ZDILUDXOCRQYNR-RFUYNDQBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280734
• PubChem CID: 51685736

理论计算性质

• Acid pKa: 12.501015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7986826
• LogD (pH = 7.4): -0.024761515
• Log P: 0.82132787
• 摩尔折射率: 96.0805 cm^3
• 极化性: 36.71041 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 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