(3'aS,6'aR)-5-chloro-3'-(1H-indol-3-ylmethyl)-5'-(2-methoxyethyl)-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: 213980
• 分子式: C25H23ClN4O4
• 平均质量: 478.92752
• 单一同位素质量: 478.14078292
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCOC)C(N2)Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: COCCN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2Cc2c[nH]c3c2cccc3)C(=O)Nc2c1cc(Cl)cc2
• InChI: InChI=1S/C25H23ClN4O4/c1-34-9-8-30-22(31)20-19(10-13-12-27-17-5-3-2-4-15(13)17)29-25(21(20)23(30)32)16-11-14(26)6-7-18(16)28-24(25)33/h2-7,11-12,19-21,27,29H,8-10H2,1H3,(H,28,33)/t19?,20-,21+,25?/m1/s1
• InChIKey: VKYRPVHFSWQZTP-CCQQUTMYSA-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'-(2-methoxyethyl)-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'-(2-methoxyethyl)-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: 164269890
• PubChem CID: 16405243

理论计算性质

• Acid pKa: 12.465706
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.20866975
• LogD (pH = 7.4): 1.5256195
• Log P: 2.2790697
• 摩尔折射率: 126.6464 cm^3
• 极化性: 49.760166 Å^3
• 极化表面积: 103.53 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