4-[(3'aS,6'aR)-7-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: 214984
• 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(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C30H23ClN4O5/c1-15(36)40-18-11-9-17(10-12-18)35-27(37)24-23(13-16-14-32-22-8-3-2-5-19(16)22)34-30(25(24)28(35)38)20-6-4-7-21(31)26(20)33-29(30)39/h2-12,14,23-25,32,34H,13H2,1H3,(H,33,39)/t23?,24-,25+,30?/m1/s1
• InChIKey: COQOVWCOLFFINH-VSSSQIRHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3'aS,6'aR)-7-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)-7-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: 164270894
• PubChem CID: 16405642

理论计算性质

• Acid pKa: 11.24781
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.088899
• LogD (pH = 7.4): 2.821636
• Log P: 3.5912647
• 摩尔折射率: 146.5129 cm^3
• 极化性: 57.560658 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