(3R,3'S,3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-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: 208476
• 分子式: C27H23N3O5
• 平均质量: 469.48862
• 单一同位素质量: 469.16377085
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)[C@@H](N1)Cc1ccc(cc1)O)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2Cc2ccc(cc2)O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C27H23N3O5/c1-35-18-12-8-16(9-13-18)30-24(32)22-21(14-15-6-10-17(31)11-7-15)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: PWTFGVIMUBDNDD-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-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'S,3'aS,6'aR)-3'-[(4-hydroxyphenyl)methyl]-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: 164264386
• PubChem CID: 16402266

理论计算性质

• Acid pKa: 9.516622
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.31392664
• LogD (pH = 7.4): 2.0437598
• Log P: 2.645031
• 摩尔折射率: 127.9333 cm^3
• 极化性: 49.177063 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 4
• 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