(3S,3'S,3'aR,6'aS)-5'-(oxolan-2-ylmethyl)-3'-(propan-2-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: 215864
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: [C@]12([C@@H]3[C@@H](C(=O)N(C3=O)CC3OCCC3)[C@@H](N1)C(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC([C@@H]1N[C@]2([C@@H]3[C@H]1C(=O)N(C3=O)CC1CCCO1)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C21H25N3O4/c1-11(2)17-15-16(19(26)24(18(15)25)10-12-6-5-9-28-12)21(23-17)13-7-3-4-8-14(13)22-20(21)27/h3-4,7-8,11-12,15-17,23H,5-6,9-10H2,1-2H3,(H,22,27)/t12?,15-,16-,17+,21-/m1/s1
• InChIKey: BEEKGVRRQIEASY-ZFYOMEARSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'S,3'aR,6'aS)-5'-(oxolan-2-ylmethyl)-3'-(propan-2-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: (3S,3'S,3'aR,6'aS)-3'-isopropyl-5'-(oxolan-2-ylmethyl)-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: 164271774
• PubChem CID: 16406389

理论计算性质

• Acid pKa: 12.502042
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3816929
• LogD (pH = 7.4): 0.33775026
• Log P: 1.2729964
• 摩尔折射率: 102.3429 cm^3
• 极化性: 39.76158 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3
• 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