2-[(3'aS,6'aR)-5-chloro-7-methyl-2,4',6'-trioxo-5'-(2-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]acetamide

• ChemBase编号: 213395
• 分子式: C24H23ClN4O4
• 平均质量: 466.91682
• 单一同位素质量: 466.14078292
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCc3ccccc3)C(N2)CC(=O)N)C(=O)Nc2c1cc(cc2C)Cl
• Canonical SMILES: NC(=O)CC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)CCc1ccccc1)C(=O)Nc1c2cc(Cl)cc1C
• InChI: InChI=1S/C24H23ClN4O4/c1-12-9-14(25)10-15-20(12)27-23(33)24(15)19-18(16(28-24)11-17(26)30)21(31)29(22(19)32)8-7-13-5-3-2-4-6-13/h2-6,9-10,16,18-19,28H,7-8,11H2,1H3,(H2,26,30)(H,27,33)/t16?,18-,19+,24?/m1/s1
• InChIKey: IBJQJMXXEBRGSG-VETPGCHDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3'aS,6'aR)-5-chloro-7-methyl-2,4',6'-trioxo-5'-(2-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]acetamide
• IUPAC传统名: 2-[(3'aS,6'aR)-5-chloro-7-methyl-2,4',6'-trioxo-5'-(2-phenylethyl)-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: 164269305
• PubChem CID: 16405022

理论计算性质

• Acid pKa: 12.5685005
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.0896982
• LogD (pH = 7.4): 1.4187689
• Log P: 1.648758
• 摩尔折射率: 122.1638 cm^3
• 极化性: 46.888935 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