(3S,3'aR,8'aS,8'bS)-2'-benzyl-1-ethyl-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

• ChemBase编号: 200647
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccccc3)[C@H]3N1CCC3)C(=O)N(c1c2cccc1)CC
• Canonical SMILES: CCN1c2ccccc2[C@@]2(C1=O)N1CCC[C@H]1[C@@H]1[C@H]2C(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C25H25N3O3/c1-2-26-18-12-7-6-11-17(18)25(24(26)31)21-20(19-13-8-14-28(19)25)22(29)27(23(21)30)15-16-9-4-3-5-10-16/h3-7,9-12,19-21H,2,8,13-15H2,1H3/t19-,20+,21-,25+/m0/s1
• InChIKey: SSKZODUQLBCJAM-UGCAPWQASA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-benzyl-1-ethyl-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione
• IUPAC传统名: (3S,3'aR,8'aS,8'bS)-2'-benzyl-1-ethyl-3'a,6',7',8',8'a,8'b-hexahydrospiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

登记号

• PubChem SID: 164256557
• PubChem CID: 1758457

理论计算性质

• Acid pKa: 14.207666
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24842343
• LogD (pH = 7.4): 1.5249887
• Log P: 2.3442967
• 摩尔折射率: 115.6568 cm^3
• 极化性: 44.943707 Å^3
• 极化表面积: 60.93 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