(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(2-hydroxyphenyl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 314497
• 分子式: C22H23FN4O3S
• 平均质量: 442.5064232
• 单一同位素质量: 442.14748984
• SMILES: N1([C@H](C(=O)NCc2nonc2C)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(O)cccc1
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccccc1O)C(=O)NCc1nonc1C
• InChI: InChI=1S/C22H23FN4O3S/c1-14-19(26-30-25-14)11-24-22(29)20-10-18(31-17-8-6-16(23)7-9-17)13-27(20)12-15-4-2-3-5-21(15)28/h2-9,18,20,28H,10-13H2,1H3,(H,24,29)/t18-,20+/m1/s1
• InChIKey: HBRQWJRHQBBYEZ-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(2-hydroxyphenyl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(2-hydroxyphenyl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorophenyl)thio]-1-(2-hydroxybenzyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.818641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.320788
• LogD (pH = 7.4): 1.9824263
• Log P: 2.2080967
• 摩尔折射率: 117.9892 cm^3
• 极化性: 44.63991 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.05
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7