(3'aS,6'aR)-5'-cyclopentyl-3'-[2-(methylsulfanyl)ethyl]-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: 208613
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCC3)C(N1)CCSC)C(=O)Nc1c2cccc1
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H25N3O3S/c1-28-11-10-15-16-17(19(26)24(18(16)25)12-6-2-3-7-12)21(23-15)13-8-4-5-9-14(13)22-20(21)27/h4-5,8-9,12,15-17,23H,2-3,6-7,10-11H2,1H3,(H,22,27)/t15?,16-,17+,21?/m1/s1
• InChIKey: VBFOQTDKEGYTPE-NHUHVJRWSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-cyclopentyl-3'-[2-(methylsulfanyl)ethyl]-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'aS,6'aR)-5'-cyclopentyl-3'-[2-(methylsulfanyl)ethyl]-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: 164264523
• PubChem CID: 16402344

理论计算性质

• Acid pKa: 12.501728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47457746
• LogD (pH = 7.4): 1.2589344
• Log P: 1.9730424
• 摩尔折射率: 108.5945 cm^3
• 极化性: 42.111465 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

• 分类: Derivatives & analogs of Natural Compounds