3-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-5,7-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]propanamide

• ChemBase编号: 213128
• 分子式: C26H26N4O6
• 平均质量: 490.50784
• 单一同位素质量: 490.18523457
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N2)CCC(=O)N)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: NC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2cc(C)cc1C
• InChI: InChI=1S/C26H26N4O6/c1-12-7-13(2)22-15(8-12)26(25(34)28-22)21-20(16(29-26)4-6-19(27)31)23(32)30(24(21)33)10-14-3-5-17-18(9-14)36-11-35-17/h3,5,7-9,16,20-21,29H,4,6,10-11H2,1-2H3,(H2,27,31)(H,28,34)/t16?,20-,21+,26?/m1/s1
• InChIKey: LBZLJRWYPPFZMI-USNAGLCPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269038
• PubChem CID: 16404871

理论计算性质

• Acid pKa: 12.841034
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.2735692
• LogD (pH = 7.4): 0.46023583
• Log P: 1.1813682
• 摩尔折射率: 128.1671 cm^3
• 极化性: 49.269096 Å^3
• 极化表面积: 140.06 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