(3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-5'-(4-methoxyphenyl)-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: 212548
• 分子式: C29H23ClN4O4
• 平均质量: 526.97032
• 单一同位素质量: 526.14078292
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)OC)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: COc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(Cl)cc2
• InChI: InChI=1S/C29H23ClN4O4/c1-38-18-9-7-17(8-10-18)34-26(35)24-23(12-15-14-31-21-5-3-2-4-19(15)21)33-29(25(24)27(34)36)20-13-16(30)6-11-22(20)32-28(29)37/h2-11,13-14,23-25,31,33H,12H2,1H3,(H,32,37)/t23?,24-,25+,29?/m1/s1
• InChIKey: IIHRBBSXOWQSNC-SIAIGSQXSA-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)-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)-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: 164268458
• PubChem CID: 16404525

理论计算性质

• Acid pKa: 11.522131
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3395857
• LogD (pH = 7.4): 3.072757
• Log P: 3.8263323
• 摩尔折射率: 141.8437 cm^3
• 极化性: 55.62348 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