(3S,3'aR,8'aS,8'bS)-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 209809
• 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)c3cc4c(OCCO4)cc3)[C@H]3N1CCC3)c1c(NC2=O)c(c(cc1)C)C
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCCO3)C(=O)[C@H]2[C@@H]1[C@]1(C(=O)Nc3c1ccc(c3C)C)N1[C@H]2CCC1
• InChI: InChI=1S/C26H25N3O5/c1-13-5-7-16-22(14(13)2)27-25(32)26(16)21-20(17-4-3-9-28(17)26)23(30)29(24(21)31)15-6-8-18-19(12-15)34-11-10-33-18/h5-8,12,17,20-21H,3-4,9-11H2,1-2H3,(H,27,32)/t17-,20+,21-,26+/m0/s1
• InChIKey: GZKPHPQAXMDRIN-PNOLHXSVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-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'-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 164265719
• PubChem CID: 16402971

理论计算性质

• Acid pKa: 11.478806
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28798583
• LogD (pH = 7.4): 2.024845
• Log P: 2.5968833
• 摩尔折射率: 123.9971 cm^3
• 极化性: 47.277855 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 1
• 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