(3S,3'aR,8'aS,8'bS)-2'-(3,4-dimethylphenyl)-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: 208779
• 分子式: C26H27N3O3
• 平均质量: 429.51088
• 单一同位素质量: 429.20524174
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc(c(cc3)C)C)[C@H]3N1CCC3)c1c(NC2=O)c(c(cc1)C)C
• Canonical SMILES: O=C1N(c2ccc(c(c2)C)C)C(=O)[C@@H]2[C@H]1[C@@H]1CCCN1[C@]12C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C26H27N3O3/c1-13-7-9-17(12-15(13)3)29-23(30)20-19-6-5-11-28(19)26(21(20)24(29)31)18-10-8-14(2)16(4)22(18)27-25(26)32/h7-10,12,19-21H,5-6,11H2,1-4H3,(H,27,32)/t19-,20+,21-,26+/m0/s1
• InChIKey: QFCXCRVWKIHTAA-KKPNIWNPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-(3,4-dimethylphenyl)-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'-(3,4-dimethylphenyl)-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: 164264689
• PubChem CID: 16402426

理论计算性质

• Acid pKa: 11.481135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7435553
• LogD (pH = 7.4): 3.4918368
• Log P: 4.110594
• 摩尔折射率: 123.1221 cm^3
• 极化性: 46.46308 Å^3
• 极化表面积: 69.72 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