(3'aS,6'aR)-5'-cycloheptyl-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: 208426
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)C3CCCCCC3)C(N1)CCSC)C(=O)Nc1c2cccc1
• Canonical SMILES: CSCCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C1CCCCCC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C23H29N3O3S/c1-30-13-12-17-18-19(21(28)26(20(18)27)14-8-4-2-3-5-9-14)23(25-17)15-10-6-7-11-16(15)24-22(23)29/h6-7,10-11,14,17-19,25H,2-5,8-9,12-13H2,1H3,(H,24,29)/t17?,18-,19+,23?/m1/s1
• InChIKey: CQCPNMABNNJHRU-FSTYKVKCSA-N

名称和登记号

名称

• IUPAC标准名: (3'aS,6'aR)-5'-cycloheptyl-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'-cycloheptyl-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: 164264336
• PubChem CID: 16402243

理论计算性质

• Acid pKa: 12.501728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4145599
• LogD (pH = 7.4): 2.1480718
• Log P: 2.8621798
• 摩尔折射率: 117.7965 cm^3
• 极化性: 45.78752 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