ethyl 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]benzoate

• ChemBase编号: 215450
• 分子式: C31H25ClN4O5
• 平均质量: 569.007
• 单一同位素质量: 568.1513476
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C31H25ClN4O5/c1-2-41-29(39)16-10-12-18(13-11-16)36-27(37)24-23(14-17-15-33-22-9-4-3-6-19(17)22)35-31(25(24)28(36)38)20-7-5-8-21(32)26(20)34-30(31)40/h3-13,15,23-25,33,35H,2,14H2,1H3,(H,34,40)/t23?,24-,25+,31?/m1/s1
• InChIKey: AXOWKBARDCNFGR-SMSNLBQKSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 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]benzoate
• IUPAC传统名: ethyl 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]benzoate

登记号

• PubChem SID: 164271360
• PubChem CID: 16406036

理论计算性质

• Acid pKa: 11.242757
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8419248
• LogD (pH = 7.4): 3.5746374
• Log P: 4.3442883
• 摩尔折射率: 152.1544 cm^3
• 极化性: 59.392433 Å^3
• 极化表面积: 120.6 Å^2
• 可自由旋转的化学键: 6
• 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