(3S,3'aR,8'aS,8'bS)-7-ethyl-2'-(4-methoxyphenyl)-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: 208193
• 分子式: C25H25N3O4
• 平均质量: 431.4837
• 单一同位素质量: 431.1845063
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)[C@H]3N1CCC3)C(=O)Nc1c2cccc1CC
• Canonical SMILES: CCc1cccc2c1NC(=O)[C@]12N2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)c1ccc(cc1)OC
• InChI: InChI=1S/C25H25N3O4/c1-3-14-6-4-7-17-21(14)26-24(31)25(17)20-19(18-8-5-13-27(18)25)22(29)28(23(20)30)15-9-11-16(32-2)12-10-15/h4,6-7,9-12,18-20H,3,5,8,13H2,1-2H3,(H,26,31)/t18-,19+,20-,25+/m0/s1
• InChIKey: NBMWEVOYVRVNLE-PBQROFAYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-7-ethyl-2'-(4-methoxyphenyl)-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)-7-ethyl-2'-(4-methoxyphenyl)-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: 164264103
• PubChem CID: 16402126

理论计算性质

• Acid pKa: 11.478175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5791352
• LogD (pH = 7.4): 2.309081
• Log P: 2.8572268
• 摩尔折射率: 119.0627 cm^3
• 极化性: 45.539177 Å^3
• 极化表面积: 78.95 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

• 简要说明: Stereoisomers (5:1)
• 分类: Derivatives & analogs of Natural Compounds