(3R,3'R,3'aS,6'aR)-5'-(4-butylphenyl)-3'-(1-hydroxyethyl)-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: 208246
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)CCCC)[C@@H](N1)C(O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CCCCc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2C(O)C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C25H27N3O4/c1-3-4-7-15-10-12-16(13-11-15)28-22(30)19-20(23(28)31)25(27-21(19)14(2)29)17-8-5-6-9-18(17)26-24(25)32/h5-6,8-14,19-21,27,29H,3-4,7H2,1-2H3,(H,26,32)/t14?,19-,20-,21-,25-/m0/s1
• InChIKey: QWZGSPOLCCGYFU-HAGGHSFKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'R,3'aS,6'aR)-5'-(4-butylphenyl)-3'-(1-hydroxyethyl)-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)-5'-(4-butylphenyl)-3'-(1-hydroxyethyl)-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: 164264156
• PubChem CID: 16402154

理论计算性质

• Acid pKa: 11.475174
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7828362
• LogD (pH = 7.4): 2.4380414
• Log P: 2.8416631
• 摩尔折射率: 119.6769 cm^3
• 极化性: 46.207275 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5
• 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