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

• ChemBase编号: 211275
• 分子式: C24H24N4O5
• 平均质量: 448.47116
• 单一同位素质量: 448.17466989
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccc(cc3)OC)C(N1)CC(=O)N)C(=O)Nc1c2cccc1C
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)[C@H]2[C@@H](C1=O)C1(NC2CC(=O)N)C(=O)Nc2c1cccc2C
• InChI: InChI=1S/C24H24N4O5/c1-12-4-3-5-15-20(12)26-23(32)24(15)19-18(16(27-24)10-17(25)29)21(30)28(22(19)31)11-13-6-8-14(33-2)9-7-13/h3-9,16,18-19,27H,10-11H2,1-2H3,(H2,25,29)(H,26,32)/t16?,18-,19+,24?/m1/s1
• InChIKey: JVRBFWIIQRJPPY-VETPGCHDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-7-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]acetamide
• IUPAC传统名: 2-[(3'aS,6'aR)-5'-[(4-methoxyphenyl)methyl]-7-methyl-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: 164267185
• PubChem CID: 16403766

理论计算性质

• Acid pKa: 12.605313
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2839913
• LogD (pH = 7.4): 0.29952002
• Log P: 0.59838086
• 摩尔折射率: 119.0672 cm^3
• 极化性: 45.688225 Å^3
• 极化表面积: 130.83 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