2-[(3'aS,6'aR)-5-chloro-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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]acetamide

• ChemBase编号: 208848
• 分子式: C25H25ClN4O6
• 平均质量: 512.9422
• 单一同位素质量: 512.14626222
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3cc(c(cc3)OC)OC)C(N2)CC(=O)N)C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)C2(NC3CC(=O)N)C(=O)Nc3c2cc(Cl)cc3)ccc1OC
• InChI: InChI=1S/C25H25ClN4O6/c1-35-17-6-3-12(9-18(17)36-2)7-8-30-22(32)20-16(11-19(27)31)29-25(21(20)23(30)33)14-10-13(26)4-5-15(14)28-24(25)34/h3-6,9-10,16,20-21,29H,7-8,11H2,1-2H3,(H2,27,31)(H,28,34)/t16?,20-,21+,25?/m1/s1
• InChIKey: STXHGNGMSKBWBW-LEXRWVGZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3'aS,6'aR)-5-chloro-5'-[2-(3,4-dimethoxyphenyl)ethyl]-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]acetamide
• IUPAC传统名: 2-[(3'aS,6'aR)-5-chloro-5'-[2-(3,4-dimethoxyphenyl)ethyl]-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]acetamide

登记号

• PubChem SID: 164264758
• PubChem CID: 16402462

理论计算性质

• Acid pKa: 12.46456
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.888138
• LogD (pH = 7.4): 0.6028083
• Log P: 0.8199941
• 摩尔折射率: 130.049 cm^3
• 极化性: 50.221943 Å^3
• 极化表面积: 140.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds