(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-[(2-hydroxyphenyl)methyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 357987
• 分子式: C23H24FN3O3S
• 平均质量: 441.5183632
• 单一同位素质量: 441.15224086
• SMILES: N1([C@H](C(=O)N(Cc2nocc2)C)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)N(Cc1ccon1)C
• InChI: InChI=1S/C23H24FN3O3S/c1-26(14-18-10-11-30-25-18)23(29)21-12-20(31-19-8-6-17(24)7-9-19)15-27(21)13-16-4-2-3-5-22(16)28/h2-11,20-21,28H,12-15H2,1H3/t20-,21+/m1/s1
• InChIKey: IZQXPXHGAPQCNR-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.902204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8810813
• LogD (pH = 7.4): 2.6046736
• Log P: 2.9245565
• 摩尔折射率: 119.3658 cm^3
• 极化性: 45.55932 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.89
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7