3-[(3R,3'S,3'aS,6'aR)-6-chloro-7-methyl-5'-(4-methylphenyl)-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: 208085
• 分子式: C24H23ClN4O4
• 平均质量: 466.91682
• 单一同位素质量: 466.14078292
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)C)[C@@H](N2)CCC(=O)N)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: NC(=O)CC[C@@H]1N[C@@]2([C@H]3[C@@H]1C(=O)N(C3=O)c1ccc(cc1)C)C(=O)Nc1c2ccc(c1C)Cl
• InChI: InChI=1S/C24H23ClN4O4/c1-11-3-5-13(6-4-11)29-21(31)18-16(9-10-17(26)30)28-24(19(18)22(29)32)14-7-8-15(25)12(2)20(14)27-23(24)33/h3-8,16,18-19,28H,9-10H2,1-2H3,(H2,26,30)(H,27,33)/t16-,18+,19-,24-/m0/s1
• InChIKey: NPSTUSXKZJTWOX-DOGKRZLPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,3'S,3'aS,6'aR)-6-chloro-7-methyl-5'-(4-methylphenyl)-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)-6-chloro-7-methyl-5'-(4-methylphenyl)-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: 164263995
• PubChem CID: 16402076

理论计算性质

• Acid pKa: 11.520146
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2398863
• LogD (pH = 7.4): 1.4827667
• Log P: 2.0956647
• 摩尔折射率: 122.37 cm^3
• 极化性: 46.800274 Å^3
• 极化表面积: 121.6 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