methyl (2R)-2-{[(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidin-2-yl]formamido}-4-methylpentanoate

• ChemBase编号: 200487
• 分子式: C22H28N2O8
• 平均质量: 448.46632
• 单一同位素质量: 448.18456587
• SMILES: C1(N2[C@H](C(=O)N[C@@H](C(=O)OC)CC(C)C)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COC(=O)[C@H](NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC)CC(C)C
• InChI: InChI=1S/C22H28N2O8/c1-11(2)10-13(21(27)31-5)23-19(26)14-7-9-16(25)24(14)20-12-6-8-15(29-3)18(30-4)17(12)22(28)32-20/h6,8,11,13-14,20H,7,9-10H2,1-5H3,(H,23,26)/t13-,14+,20?/m1/s1
• InChIKey: MMQUYVMIBCZPRK-NTCUHZHNSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-{[(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidin-2-yl]formamido}-4-methylpentanoate
• IUPAC传统名: methyl (2R)-2-{[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidin-2-yl]formamido}-4-methylpentanoate

登记号

• PubChem SID: 164256397
• PubChem CID: 16399648

理论计算性质

• Acid pKa: 11.582072
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5644519
• LogD (pH = 7.4): 1.5644269
• Log P: 1.5644523
• 摩尔折射率: 111.0575 cm^3
• 极化性: 43.75932 Å^3
• 极化表面积: 120.47 Å^2
• 可自由旋转的化学键: 9
• 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