(3S,3'S,3'aR,6'aS)-3'-[(4-hydroxyphenyl)methyl]-5'-(oxolan-2-ylmethyl)-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: 215976
• 分子式: C25H25N3O5
• 平均质量: 447.4831
• 单一同位素质量: 447.17942092
• SMILES: [C@]12([C@@H]3[C@@H](C(=O)N(C3=O)CC3OCCC3)[C@@H](N1)Cc1ccc(cc1)O)C(=O)Nc1c2cccc1
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1N[C@]2([C@@H]3[C@H]1C(=O)N(C3=O)CC1CCCO1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C25H25N3O5/c29-15-9-7-14(8-10-15)12-19-20-21(23(31)28(22(20)30)13-16-4-3-11-33-16)25(27-19)17-5-1-2-6-18(17)26-24(25)32/h1-2,5-10,16,19-21,27,29H,3-4,11-13H2,(H,26,32)/t16?,19-,20-,21+,25+/m0/s1
• InChIKey: RCCFYGVMSRDYLO-FREAFKOHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'S,3'aR,6'aS)-3'-[(4-hydroxyphenyl)methyl]-5'-(oxolan-2-ylmethyl)-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: (3S,3'S,3'aR,6'aS)-3'-[(4-hydroxyphenyl)methyl]-5'-(oxolan-2-ylmethyl)-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: 164271886
• PubChem CID: 16406468

理论计算性质

• Acid pKa: 9.520649
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7687573
• LogD (pH = 7.4): 0.96218294
• Log P: 1.5701993
• 摩尔折射率: 119.9472 cm^3
• 极化性: 46.274067 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