3-[(3R,3'S,3'aS,6'aR)-5'-(3,5-dimethylphenyl)-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]propanoic acid

• ChemBase编号: 209474
• 分子式: C24H23N3O5
• 平均质量: 433.45652
• 单一同位素质量: 433.16377085
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc(cc(c3)C)C)[C@@H](N1)CCC(=O)O)C(=O)Nc1c2cccc1
• Canonical SMILES: OC(=O)CC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1cc(C)cc(c1)C)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C24H23N3O5/c1-12-9-13(2)11-14(10-12)27-21(30)19-17(7-8-18(28)29)26-24(20(19)22(27)31)15-5-3-4-6-16(15)25-23(24)32/h3-6,9-11,17,19-20,26H,7-8H2,1-2H3,(H,25,32)(H,28,29)/t17-,19+,20-,24-/m0/s1
• InChIKey: YWOAWPNVTVYAFW-GHCZAOPSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164265384
• PubChem CID: 16402799

理论计算性质

• Acid pKa: 3.5282688
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.17464858
• LogD (pH = 7.4): -0.22837509
• Log P: -0.1737484
• 摩尔折射率: 115.743 cm^3
• 极化性: 44.21751 Å^3
• 极化表面积: 115.81 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