(3R,3'S,3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-5'-(4-methylphenyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

• ChemBase编号: 209305
• 分子式: C27H23N3O4
• 平均质量: 453.48922
• 单一同位素质量: 453.16885623
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)C)[C@@H](N1)Cc1ccc(cc1)O)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2Cc2ccc(cc2)O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C27H23N3O4/c1-15-6-10-17(11-7-15)30-24(32)22-21(14-16-8-12-18(31)13-9-16)29-27(23(22)25(30)33)19-4-2-3-5-20(19)28-26(27)34/h2-13,21-23,29,31H,14H2,1H3,(H,28,34)/t21-,22+,23-,27-/m0/s1
• InChIKey: FQQVGIIOMJKENQ-GIRPNKPCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-5'-(4-methylphenyl)-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione
• IUPAC传统名: (3R,3'S,3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-5'-(4-methylphenyl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-2,4',6'-trione

登记号

• PubChem SID: 164265215
• PubChem CID: 16402709

理论计算性质

• Acid pKa: 9.516604
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9850196
• LogD (pH = 7.4): 2.7148485
• Log P: 3.3160958
• 摩尔折射率: 126.5113 cm^3
• 极化性: 48.41364 Å^3
• 极化表面积: 98.74 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

• 分类: Derivatives & analogs of Natural Compounds