methyl 1-[(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 195757
• 分子式: C20H22N2O6
• 平均质量: 386.39848
• 单一同位素质量: 386.14778643
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)N2CCC(C(=O)OC)CC2)CCC1=O
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C20H22N2O6/c1-27-19(25)12-8-10-21(11-9-12)17(24)15-6-7-16(23)22(15)18-13-4-2-3-5-14(13)20(26)28-18/h2-5,12,15,18H,6-11H2,1H3/t15-,18?/m0/s1
• InChIKey: MXAANAXGAJLENC-BUSXIPJBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[(2S)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carbonyl]piperidine-4-carboxylate

登记号

• PubChem SID: 164251667
• PubChem CID: 16398646

理论计算性质

• Acid pKa: 15.607922
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8757238
• LogD (pH = 7.4): 0.8757238
• Log P: 0.8757238
• 摩尔折射率: 97.1576 cm^3
• 极化性: 37.943657 Å^3
• 极化表面积: 93.22 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