4-[(3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-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: 215043
• 分子式: C30H23ClN4O5
• 平均质量: 554.98042
• 单一同位素质量: 554.13569754
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(Cl)cc2
• InChI: InChI=1S/C30H23ClN4O5/c1-15(36)40-19-9-7-18(8-10-19)35-27(37)25-24(12-16-14-32-22-5-3-2-4-20(16)22)34-30(26(25)28(35)38)21-13-17(31)6-11-23(21)33-29(30)39/h2-11,13-14,24-26,32,34H,12H2,1H3,(H,33,39)/t24?,25-,26+,30?/m1/s1
• InChIKey: ZNUNINODJIXIFE-BBYYJEGRSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-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)-5-chloro-3'-(1H-indol-3-ylmethyl)-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: 164270953
• PubChem CID: 16405691

理论计算性质

• Acid pKa: 11.52077
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1045182
• LogD (pH = 7.4): 2.8376858
• Log P: 3.5912647
• 摩尔折射率: 146.5129 cm^3
• 极化性: 57.54432 Å^3
• 极化表面积: 120.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds