(3'aS,6'aR)-5'-butyl-5-chloro-3'-(1H-indol-3-ylmethyl)-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: 213884
• 分子式: C26H25ClN4O3
• 平均质量: 476.9547
• 单一同位素质量: 476.16151836
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCCC)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: CCCCN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(Cl)cc2
• InChI: InChI=1S/C26H25ClN4O3/c1-2-3-10-31-23(32)21-20(11-14-13-28-18-7-5-4-6-16(14)18)30-26(22(21)24(31)33)17-12-15(27)8-9-19(17)29-25(26)34/h4-9,12-13,20-22,28,30H,2-3,10-11H2,1H3,(H,29,34)/t20?,21-,22+,26?/m1/s1
• InChIKey: UVHGKDWHEYBPHM-YPHDTHBOSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-butyl-5-chloro-3'-(1H-indol-3-ylmethyl)-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'-butyl-5-chloro-3'-(1H-indol-3-ylmethyl)-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: 164269794
• PubChem CID: 16405227

理论计算性质

• Acid pKa: 12.465935
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.162204
• LogD (pH = 7.4): 2.8964934
• Log P: 3.6499443
• 摩尔折射率: 129.4765 cm^3
• 极化性: 50.894398 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5
• 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