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

• ChemBase编号: 558473
• 分子式: C22H22ClFN4O3S
• 平均质量: 476.9514832
• 单一同位素质量: 476.10851748
• SMILES: N1([C@H](C(=O)NCc2nonc2C)C[C@@H](C1)Sc1ccc(F)cc1)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cc(Cl)ccc1O)Sc1ccc(cc1)F)NCc1nonc1C
• InChI: InChI=1S/C22H22ClFN4O3S/c1-13-19(27-31-26-13)10-25-22(30)20-9-18(32-17-5-3-16(24)4-6-17)12-28(20)11-14-8-15(23)2-7-21(14)29/h2-8,18,20,29H,9-12H2,1H3,(H,25,30)/t18-,20-/m0/s1
• InChIKey: BZHNPMCLPMGVSL-ICSRJNTNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.234734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5602365
• LogD (pH = 7.4): 2.841407
• Log P: 2.7951207
• 摩尔折射率: 122.794 cm^3
• 极化性: 46.549847 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: 4.14
• LOG S: -4.73
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7