3-[(3'aS,6'aR)-2,4',6'-trioxo-5'-(1-phenylethyl)-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: 220315
• 分子式: C24H24N4O4
• 平均质量: 432.47176
• 单一同位素质量: 432.17975527
• SMILES: N1(C(=O)[C@H]2C3(C(=O)Nc4c3cccc4)NC([C@H]2C1=O)CCC(=O)N)C(c1ccccc1)C
• Canonical SMILES: NC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)C(c1ccccc1)C)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H24N4O4/c1-13(14-7-3-2-4-8-14)28-21(30)19-17(11-12-18(25)29)27-24(20(19)22(28)31)15-9-5-6-10-16(15)26-23(24)32/h2-10,13,17,19-20,27H,11-12H2,1H3,(H2,25,29)(H,26,32)/t13?,17?,19-,20+,24?/m1/s1
• InChIKey: XKLVJEDXEYQMDS-QPWUURROSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3'aS,6'aR)-2,4',6'-trioxo-5'-(1-phenylethyl)-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-[(3'aS,6'aR)-2,4',6'-trioxo-5'-(1-phenylethyl)-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: 164276225
• PubChem CID: 17572137

理论计算性质

• Acid pKa: 12.500972
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4608384
• LogD (pH = 7.4): 0.27049917
• Log P: 0.947867
• 摩尔折射率: 116.7366 cm^3
• 极化性: 45.06168 Å^3
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 5
• 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