(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-7-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: 215415
• 分子式: C30H23ClN4O5
• 平均质量: 554.98042
• 单一同位素质量: 554.13569754
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N1)Cc1c[nH]c3c1cccc3)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)OCO3)C(=O)[C@@H]2[C@H]1C(Cc1c[nH]c3c1cccc3)NC12C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C30H23ClN4O5/c31-19-6-3-5-18-26(19)33-29(38)30(18)25-24(21(34-30)11-16-12-32-20-7-2-1-4-17(16)20)27(36)35(28(25)37)13-15-8-9-22-23(10-15)40-14-39-22/h1-10,12,21,24-25,32,34H,11,13-14H2,(H,33,38)/t21?,24-,25+,30?/m1/s1
• InChIKey: HTKSYLRHCHFDLG-HYEJMQACSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-7-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'-(2H-1,3-benzodioxol-5-ylmethyl)-7-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: 164271325
• PubChem CID: 16406010

理论计算性质

• Acid pKa: 11.539945
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1704098
• LogD (pH = 7.4): 2.9042609
• Log P: 3.6737518
• 摩尔折射率: 145.9824 cm^3
• 极化性: 57.45636 Å^3
• 极化表面积: 112.76 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