(3R,3'S,3'aS,6'aR)-3'-benzyl-6-chloro-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 210073
• 分子式: C29H24ClN3O5
• 平均质量: 529.97096
• 单一同位素质量: 529.14044856
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)[C@@H](N2)Cc2ccccc2)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCCO3)C(=O)[C@@H]2[C@H]1[C@H](Cc1ccccc1)N[C@@]12C(=O)Nc2c1ccc(c2C)Cl
• InChI: InChI=1S/C29H24ClN3O5/c1-15-19(30)9-8-18-25(15)31-28(36)29(18)24-23(20(32-29)13-16-5-3-2-4-6-16)26(34)33(27(24)35)17-7-10-21-22(14-17)38-12-11-37-21/h2-10,14,20,23-24,32H,11-13H2,1H3,(H,31,36)/t20-,23+,24-,29-/m0/s1
• InChIKey: ITYDIIWJURGXJP-WENIATCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,3'aS,6'aR)-3'-benzyl-6-chloro-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: (3R,3'S,3'aS,6'aR)-3'-benzyl-6-chloro-5'-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 164265983
• PubChem CID: 6574433

理论计算性质

• Acid pKa: 11.511077
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.471174
• LogD (pH = 7.4): 3.2032819
• Log P: 3.9117956
• 摩尔折射率: 140.2926 cm^3
• 极化性: 54.01885 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 3
• 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