(3R,3'S,3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-5'-(naphthalen-1-yl)-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: 207961
• 分子式: C30H23N3O4
• 平均质量: 489.52132
• 单一同位素质量: 489.16885623
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)Cc1ccc(cc1)O)c1c2c(ccc1)cccc2
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1cccc3c1cccc3)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C30H23N3O4/c34-19-14-12-17(13-15-19)16-23-25-26(30(32-23)21-9-3-4-10-22(21)31-29(30)37)28(36)33(27(25)35)24-11-5-7-18-6-1-2-8-20(18)24/h1-15,23,25-26,32,34H,16H2,(H,31,37)/t23-,25+,26-,30-/m0/s1
• InChIKey: PUUVTTBZTROTSW-YXMNTCDSSA-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'-(naphthalen-1-yl)-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'-(naphthalen-1-yl)-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: 164263871
• PubChem CID: 16402006

理论计算性质

• Acid pKa: 9.516477
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4610777
• LogD (pH = 7.4): 3.1908736
• Log P: 3.7919447
• 摩尔折射率: 137.9203 cm^3
• 极化性: 54.1571 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

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