ethyl 4-[(3'aS,6'aR)-3'-(carbamoylmethyl)-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]-5'-yl]benzoate

• ChemBase编号: 209510
• 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)c3ccc(C(=O)OCC)cc3)C(N2)CC(=O)N)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CC(=O)N)C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C26H26N4O6/c1-4-36-24(34)14-6-8-15(9-7-14)30-22(32)19-17(11-18(27)31)29-26(20(19)23(30)33)16-10-5-12(2)13(3)21(16)28-25(26)35/h5-10,17,19-20,29H,4,11H2,1-3H3,(H2,27,31)(H,28,35)/t17?,19-,20+,26?/m1/s1
• InChIKey: XCDFFUTZDOEVTN-KKROQMRUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265420
• PubChem CID: 16402817

理论计算性质

• Acid pKa: 11.523644
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.3521952
• LogD (pH = 7.4): 1.24586
• Log P: 1.5632437
• 摩尔折射率: 129.5841 cm^3
• 极化性: 49.364983 Å^3
• 极化表面积: 147.9 Å^2
• 可自由旋转的化学键: 6
• 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