3-[(3R,3'S,3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

• ChemBase编号: 210484
• 分子式: C24H24N4O5
• 平均质量: 448.47116
• 单一同位素质量: 448.17466989
• SMILES: N1(C(=O)[C@H]2[C@@]3(C(=O)Nc4c3cccc4)N[C@H]([C@H]2C1=O)CCC(=O)N)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@H]2CCC(=O)N)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C24H24N4O5/c1-33-14-8-6-13(7-9-14)12-28-21(30)19-17(10-11-18(25)29)27-24(20(19)22(28)31)15-4-2-3-5-16(15)26-23(24)32/h2-9,17,19-20,27H,10-12H2,1H3,(H2,25,29)(H,26,32)/t17-,19+,20-,24-/m0/s1
• InChIKey: UBOLMSRVCSOPMJ-GHCZAOPSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,3'S,3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide
• IUPAC传统名: 3-[(3R,3'S,3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

登记号

• PubChem SID: 164266394
• PubChem CID: 16403312

理论计算性质

• Acid pKa: 12.5013075
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.035098
• LogD (pH = 7.4): -0.3037593
• Log P: 0.3736207
• 摩尔折射率: 118.781 cm^3
• 极化性: 45.762486 Å^3
• 极化表面积: 130.83 Å^2
• 可自由旋转的化学键: 6
• 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