(3R,3'R,3'aS,6'aR)-3'-(1-hydroxyethyl)-5'-(4-methoxyphenyl)-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: 209646
• 分子式: C22H21N3O5
• 平均质量: 407.41924
• 单一同位素质量: 407.14812079
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)[C@@H](N1)C(O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2C(O)C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C22H21N3O5/c1-11(26)18-16-17(22(24-18)14-5-3-4-6-15(14)23-21(22)29)20(28)25(19(16)27)12-7-9-13(30-2)10-8-12/h3-11,16-18,24,26H,1-2H3,(H,23,29)/t11?,16-,17-,18-,22-/m0/s1
• InChIKey: JKKMGPVZDDDLSP-CHQUAMPXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'R,3'aS,6'aR)-3'-(1-hydroxyethyl)-5'-(4-methoxyphenyl)-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'R,3'aS,6'aR)-3'-(1-hydroxyethyl)-5'-(4-methoxyphenyl)-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: 164265556
• PubChem CID: 16402883

理论计算性质

• Acid pKa: 11.477159
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2219626
• LogD (pH = 7.4): 0.433247
• Log P: 0.8368644
• 摩尔折射率: 107.2959 cm^3
• 极化性: 41.47084 Å^3
• 极化表面积: 107.97 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

• 简要说明: Isomers (6:1)
• 分类: Derivatives & analogs of Natural Compounds