(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-3'-(1-hydroxyethyl)-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: 211350
• 分子式: C24H23N3O6
• 平均质量: 449.45592
• 单一同位素质量: 449.15868547
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N1)C(O)C)C(=O)Nc1c2cccc1C
• Canonical SMILES: CC(C1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2cccc1C)O
• InChI: InChI=1S/C24H23N3O6/c1-11-4-3-5-14-19(11)25-23(31)24(14)18-17(20(26-24)12(2)28)21(29)27(22(18)30)9-13-6-7-15-16(8-13)33-10-32-15/h3-8,12,17-18,20,26,28H,9-10H2,1-2H3,(H,25,31)/t12?,17-,18-,20?,24?/m0/s1
• InChIKey: BDRXNLLNSXNAAR-JXCIOEIASA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-3'-(1-hydroxyethyl)-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'-(2H-1,3-benzodioxol-5-ylmethyl)-3'-(1-hydroxyethyl)-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: 164267260
• PubChem CID: 16403816

理论计算性质

• 极化性: 45.067257 Å^3
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.602005
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.891363
• LogD (pH = 7.4): 0.7749928
• Log P: 1.1977051
• 摩尔折射率: 116.4758 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds