(3S,3'aR,8'aS,8'bS)-2'-benzyl-6,7-dimethyl-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: 202502
• 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)c1c(NC2=O)c(c(cc1)C)C
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)[C@H]2[C@@H]1[C@]1(C(=O)Nc3c1ccc(c3C)C)N1[C@H]2CCC1
• InChI: InChI=1S/C25H25N3O3/c1-14-10-11-17-21(15(14)2)26-24(31)25(17)20-19(18-9-6-12-28(18)25)22(29)27(23(20)30)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,18-20H,6,9,12-13H2,1-2H3,(H,26,31)/t18-,19+,20-,25+/m0/s1
• InChIKey: SGNVRPAVEXMAJM-PBQROFAYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258412
• PubChem CID: 7091143

理论计算性质

• Acid pKa: 12.605867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69093394
• LogD (pH = 7.4): 2.4540854
• Log P: 3.1502655
• 摩尔折射率: 117.8747 cm^3
• 极化性: 44.79155 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 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