(3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-5'-(4-methoxyphenyl)-7-methyl-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: 213095
• 分子式: C30H25ClN4O4
• 平均质量: 540.9969
• 单一同位素质量: 540.15643298
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2C)Cl
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(Cl)cc2C
• InChI: InChI=1S/C30H25ClN4O4/c1-15-11-17(31)13-21-26(15)33-29(38)30(21)25-24(23(34-30)12-16-14-32-22-6-4-3-5-20(16)22)27(36)35(28(25)37)18-7-9-19(39-2)10-8-18/h3-11,13-14,23-25,32,34H,12H2,1-2H3,(H,33,38)/t23?,24-,25+,30?/m1/s1
• InChIKey: IEOHKQQNYBSAFG-VSSSQIRHSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-5'-(4-methoxyphenyl)-7-methyl-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)-5-chloro-3'-(1H-indol-3-ylmethyl)-5'-(4-methoxyphenyl)-7-methyl-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: 164269005
• PubChem CID: 16404850

理论计算性质

• Acid pKa: 11.533643
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8260707
• LogD (pH = 7.4): 3.5589232
• Log P: 4.3397536
• 摩尔折射率: 146.8849 cm^3
• 极化性: 57.387577 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4
• 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