(3'S,3'aS,6'aR)-3'-[2-(methylsulfanyl)ethyl]-5'-phenyl-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: 207849
• 分子式: C22H21N3O3S
• 平均质量: 407.48544
• 单一同位素质量: 407.13036255
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)c3ccccc3)[C@@H](N1)CCSC)C(=O)Nc1c2cccc1
• Canonical SMILES: CSCC[C@@H]1NC2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H21N3O3S/c1-29-12-11-16-17-18(20(27)25(19(17)26)13-7-3-2-4-8-13)22(24-16)14-9-5-6-10-15(14)23-21(22)28/h2-10,16-18,24H,11-12H2,1H3,(H,23,28)/t16-,17+,18-,22?/m0/s1
• InChIKey: ZDADBIPRYSLBQP-OFRRTHGGSA-N

名称和登记号

名称

• IUPAC标准名: (3'S,3'aS,6'aR)-3'-[2-(methylsulfanyl)ethyl]-5'-phenyl-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: (3'S,3'aS,6'aR)-3'-[2-(methylsulfanyl)ethyl]-5'-phenyl-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: 164263759
• PubChem CID: 16401951

理论计算性质

• Acid pKa: 11.529935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17033279
• LogD (pH = 7.4): 1.5620549
• Log P: 2.276299
• 摩尔折射率: 111.9589 cm^3
• 极化性: 43.198418 Å^3
• 极化表面积: 78.51 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

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