(3S,3'aR,8'aS,8'bS)-5-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: 208114
• 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)Nc1c2cc(cc1)CC
• Canonical SMILES: CCc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)c1ccc(cc1)OC
• InChI: InChI=1S/C25H25N3O4/c1-3-14-6-11-18-17(13-14)25(24(31)26-18)21-20(19-5-4-12-27(19)25)22(29)28(23(21)30)15-7-9-16(32-2)10-8-15/h6-11,13,19-21H,3-5,12H2,1-2H3,(H,26,31)/t19-,20+,21-,25+/m0/s1
• InChIKey: OMFCZJCUEDECGI-UGCAPWQASA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-5-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)-5-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: 164264024
• PubChem CID: 16402091

理论计算性质

• 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
• Acid pKa: 11.489667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59308904
• LogD (pH = 7.4): 2.3197196
• Log P: 2.8572268
• 摩尔折射率: 119.0627 cm^3
• 极化性: 45.538216 Å^3

分子性质

产品相关信息

• 简要说明: Stereoisomers (N-invertion)
• 分类: Derivatives & analogs of Natural Compounds