3-[(3'aS,6'aR)-7-chloro-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: 208720
• 分子式: C24H23ClN4O5
• 平均质量: 482.91622
• 单一同位素质量: 482.13569754
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N1)CCC(=O)N)C(=O)Nc1c2cccc1Cl
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CCC(=O)N)C(=O)Nc2c1cccc2Cl
• InChI: InChI=1S/C24H23ClN4O5/c1-34-13-7-5-12(6-8-13)11-29-21(31)18-16(9-10-17(26)30)28-24(19(18)22(29)32)14-3-2-4-15(25)20(14)27-23(24)33/h2-8,16,18-19,28H,9-11H2,1H3,(H2,26,30)(H,27,33)/t16?,18-,19+,24?/m1/s1
• InChIKey: VRQNZLXFCFAANY-VETPGCHDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3'aS,6'aR)-7-chloro-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-[(3'aS,6'aR)-7-chloro-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: 164264630
• PubChem CID: 16402390

理论计算性质

• Acid pKa: 11.538736
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3108319
• LogD (pH = 7.4): 0.40527534
• Log P: 0.97766536
• 摩尔折射率: 123.5858 cm^3
• 极化性: 47.687756 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