ethyl 4-[(3R,3'S,3'aS,6'aR)-3'-(carbamoylmethyl)-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: 208510
• 分子式: C24H22N4O6
• 平均质量: 462.45468
• 单一同位素质量: 462.15393444
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(C(=O)OCC)cc3)[C@@H](N1)CC(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2CC(=O)N)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C24H22N4O6/c1-2-34-22(32)12-7-9-13(10-8-12)28-20(30)18-16(11-17(25)29)27-24(19(18)21(28)31)14-5-3-4-6-15(14)26-23(24)33/h3-10,16,18-19,27H,2,11H2,1H3,(H2,25,29)(H,26,33)/t16-,18+,19-,24-/m0/s1
• InChIKey: NHSFAHCJYKDUMS-DOGKRZLPSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3R,3'S,3'aS,6'aR)-3'-(carbamoylmethyl)-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-[(3R,3'S,3'aS,6'aR)-3'-(carbamoylmethyl)-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: 164264420
• PubChem CID: 16402284

理论计算性质

• Acid pKa: 11.513109
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3157215
• LogD (pH = 7.4): 0.2524632
• Log P: 0.53640103
• 摩尔折射率: 119.5017 cm^3
• 极化性: 45.849968 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

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds