methyl (3S)-5-(2,6-difluorophenoxy)-4-oxo-3-(quinolin-2-ylformamido)pentanoate

• ChemBase编号: 106595
• 分子式: C22H18F2N2O5
• 平均质量: 428.3855264
• 单一同位素质量: 428.11837813
• SMILES: COC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)COc1c(F)cccc1F
• Canonical SMILES: COC(=O)C[C@@H](C(=O)COc1c(F)cccc1F)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H18F2N2O5/c1-30-20(28)11-18(19(27)12-31-21-14(23)6-4-7-15(21)24)26-22(29)17-10-9-13-5-2-3-8-16(13)25-17/h2-10,18H,11-12H2,1H3,(H,26,29)/t18-/m0/s1
• InChIKey: FFJXIOAFEQHMKU-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-5-(2,6-difluorophenoxy)-4-oxo-3-(quinolin-2-ylformamido)pentanoate
• IUPAC传统名: methyl (3S)-5-(2,6-difluorophenoxy)-4-oxo-3-(quinolin-2-ylformamido)pentanoate
• 别名: Q-Asp(OMe)-OPH; Q-D(OMe)-OPH; Quinoline-Asp(OMe)-Difluorophenoxymethylketone

登记号

• PubChem SID: 162105970
• PubChem CID: 25108754

理论计算性质

• Acid pKa: 14.952004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2738254
• LogD (pH = 7.4): 3.2738297
• Log P: 3.27383
• 摩尔折射率: 104.9114 cm^3
• 极化性: 41.35415 Å^3
• 极化表面积: 94.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 03OPH011

A broad spectrum Caspase inhibitor for in vivo research