(3R,3'S,3'aS,6'aR)-3'-[2-(methylsulfanyl)ethyl]-5'-(naphthalen-1-yl)-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: 210352
• 分子式: C26H23N3O3S
• 平均质量: 457.54412
• 单一同位素质量: 457.14601261
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CCSC)c1c2c(ccc1)cccc2
• Canonical SMILES: CSCC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1cccc3c1cccc3)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C26H23N3O3S/c1-33-14-13-19-21-22(26(28-19)17-10-4-5-11-18(17)27-25(26)32)24(31)29(23(21)30)20-12-6-8-15-7-2-3-9-16(15)20/h2-12,19,21-22,28H,13-14H2,1H3,(H,27,32)/t19-,21+,22-,26-/m0/s1
• InChIKey: QVKSWUITARWNBB-IYCJUYGXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,3'S,3'aS,6'aR)-3'-[2-(methylsulfanyl)ethyl]-5'-(naphthalen-1-yl)-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: (3R,3'S,3'aS,6'aR)-3'-[2-(methylsulfanyl)ethyl]-5'-(naphthalen-1-yl)-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: 164266262
• PubChem CID: 16403250

理论计算性质

• Acid pKa: 11.51992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.81914586
• LogD (pH = 7.4): 2.551508
• Log P: 3.2657757
• 摩尔折射率: 128.4091 cm^3
• 极化性: 50.70169 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: Rotamers (1:1)
• 分类: Derivatives & analogs of Natural Compounds