4-[(3'aS,6'aR)-3'-(hydroxymethyl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate

• ChemBase编号: 208058
• 分子式: C22H19N3O6
• 平均质量: 421.40276
• 单一同位素质量: 421.12738534
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)C(N1)CO)C(=O)Nc1c2cccc1
• Canonical SMILES: OCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)OC(=O)C)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H19N3O6/c1-11(27)31-13-8-6-12(7-9-13)25-19(28)17-16(10-26)24-22(18(17)20(25)29)14-4-2-3-5-15(14)23-21(22)30/h2-9,16-18,24,26H,10H2,1H3,(H,23,30)/t16?,17-,18+,22?/m1/s1
• InChIKey: VKBWSBBIPSRJLV-IOANDJKRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3'aS,6'aR)-3'-(hydroxymethyl)-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate
• IUPAC传统名: 4-[(3'aS,6'aR)-3'-(hydroxymethyl)-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-5'-yl]phenyl acetate

登记号

• PubChem SID: 164263968
• PubChem CID: 16402059

理论计算性质

• Acid pKa: 11.482175
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.711154
• LogD (pH = 7.4): -0.121865496
• Log P: 0.18522163
• 摩尔折射率: 107.5463 cm^3
• 极化性: 41.580288 Å^3
• 极化表面积: 125.04 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