2-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-6,7-dimethyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide

• ChemBase编号: 212512
• 分子式: C25H24N4O6
• 平均质量: 476.48126
• 单一同位素质量: 476.16958451
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N2)CC(=O)N)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: NC(=O)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2ccc(c1C)C
• InChI: InChI=1S/C25H24N4O6/c1-11-3-5-14-21(12(11)2)27-24(33)25(14)20-19(15(28-25)8-18(26)30)22(31)29(23(20)32)9-13-4-6-16-17(7-13)35-10-34-16/h3-7,15,19-20,28H,8-10H2,1-2H3,(H2,26,30)(H,27,33)/t15?,19-,20+,25?/m1/s1
• InChIKey: RFEYWZJTNQNLBB-WINOCRGISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-6,7-dimethyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide
• IUPAC传统名: 2-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-6,7-dimethyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide

登记号

• PubChem SID: 164268422
• PubChem CID: 16404501

理论计算性质

• Acid pKa: 12.615469
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0237715
• LogD (pH = 7.4): 0.5754895
• Log P: 0.892707
• 摩尔折射率: 123.4121 cm^3
• 极化性: 47.437927 Å^3
• 极化表面积: 140.06 Å^2
• 可自由旋转的化学键: 4
• 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