(3'aS,6'aR)-7-chloro-3'-(1H-indol-3-ylmethyl)-5'-phenyl-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: 213072
• 分子式: C28H21ClN4O3
• 平均质量: 496.94434
• 单一同位素质量: 496.13021823
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccccc3)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: O=C1N(c2ccccc2)C(=O)[C@@H]2[C@H]1C(Cc1c[nH]c3c1cccc3)NC12C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C28H21ClN4O3/c29-19-11-6-10-18-24(19)31-27(36)28(18)23-22(25(34)33(26(23)35)16-7-2-1-3-8-16)21(32-28)13-15-14-30-20-12-5-4-9-17(15)20/h1-12,14,21-23,30,32H,13H2,(H,31,36)/t21?,22-,23+,28?/m1/s1
• InChIKey: WJHHXTHCLJXEMZ-PHZBOBDISA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-7-chloro-3'-(1H-indol-3-ylmethyl)-5'-phenyl-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: (3'aS,6'aR)-7-chloro-3'-(1H-indol-3-ylmethyl)-5'-phenyl-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: 164268982
• PubChem CID: 16404836

理论计算性质

• Acid pKa: 11.246327
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4816387
• LogD (pH = 7.4): 3.2143683
• Log P: 3.9840035
• 摩尔折射率: 135.3805 cm^3
• 极化性: 53.11909 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 3
• 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