4-[(3S,3'aR,8'aS,8'bS)-5-ethyl-1',2,3'-trioxo-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]-2'-yl]phenyl acetate

• ChemBase编号: 209237
• 分子式: C26H25N3O5
• 平均质量: 459.4938
• 单一同位素质量: 459.17942092
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)[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(=O)C
• InChI: InChI=1S/C26H25N3O5/c1-3-15-6-11-19-18(13-15)26(25(33)27-19)22-21(20-5-4-12-28(20)26)23(31)29(24(22)32)16-7-9-17(10-8-16)34-14(2)30/h6-11,13,20-22H,3-5,12H2,1-2H3,(H,27,33)/t20-,21+,22-,26+/m0/s1
• InChIKey: GLGWEQBGDVIQEH-IMIIHFCZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,3'aR,8'aS,8'bS)-5-ethyl-1',2,3'-trioxo-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]-2'-yl]phenyl acetate
• IUPAC传统名: 4-[(3S,3'aR,8'aS,8'bS)-5-ethyl-1',2,3'-trioxo-3'a,6',7',8',8'a,8'b-hexahydro-1H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl acetate

登记号

• PubChem SID: 164265147
• PubChem CID: 16402677

理论计算性质

• Acid pKa: 11.488168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.374248
• LogD (pH = 7.4): 2.096846
• Log P: 2.622159
• 摩尔折射率: 123.7319 cm^3
• 极化性: 47.466633 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers~10:1
• 分类: Derivatives & analogs of Natural Compounds