(3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-5'-(2-phenylethyl)-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: 211203
• 分子式: C28H25N3O4
• 平均质量: 467.5158
• 单一同位素质量: 467.1845063
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N1)Cc1ccc(cc1)O)C(=O)Nc1c2cccc1
• Canonical SMILES: Oc1ccc(cc1)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C28H25N3O4/c32-19-12-10-18(11-13-19)16-22-23-24(28(30-22)20-8-4-5-9-21(20)29-27(28)35)26(34)31(25(23)33)15-14-17-6-2-1-3-7-17/h1-13,22-24,30,32H,14-16H2,(H,29,35)/t22?,23-,24+,28?/m1/s1
• InChIKey: WIQJMTBNUZQGRM-WUIRLBBUSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-5'-(2-phenylethyl)-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: (3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-5'-(2-phenylethyl)-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: 164267113
• PubChem CID: 16403723

理论计算性质

• Acid pKa: 9.52065
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8257872
• LogD (pH = 7.4): 2.5567276
• Log P: 3.164745
• 摩尔折射率: 131.0601 cm^3
• 极化性: 50.348167 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