(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methoxyethyl)-1-[(4-oxo-4H-chromen-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 611749
• 分子式: C24H25FN2O4S
• 平均质量: 456.5297032
• 单一同位素质量: 456.15190651
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1[C@H](C(=O)NCCOC)C[C@H](C1)Sc1ccc(F)cc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1coc2c(c1=O)cccc2)Sc1ccc(cc1)F
• InChI: InChI=1S/C24H25FN2O4S/c1-30-11-10-26-24(29)21-12-19(32-18-8-6-17(25)7-9-18)14-27(21)13-16-15-31-22-5-3-2-4-20(22)23(16)28/h2-9,15,19,21H,10-14H2,1H3,(H,26,29)/t19-,21+/m1/s1
• InChIKey: KHJZXQQRTNVMOQ-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methoxyethyl)-1-[(4-oxo-4H-chromen-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methoxyethyl)-1-[(4-oxochromen-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorophenyl)thio]-N-(2-methoxyethyl)-1-[(4-oxo-4H-chromen-3-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.36578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1645637
• LogD (pH = 7.4): 2.770855
• Log P: 2.788036
• 摩尔折射率: 122.5453 cm^3
• 极化性: 47.198914 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.06
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7