(2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 741315
• 分子式: C24H26ClFN4O2S
• 平均质量: 489.0052432
• 单一同位素质量: 488.14490299
• SMILES: N1([C@H](C(=O)N(Cc2[nH]ncc2)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(F)cccc1Cl
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1c(F)cccc1Cl)C(=O)N(Cc1[nH]ncc1)C
• InChI: InChI=1S/C24H26ClFN4O2S/c1-29(13-16-10-11-27-28-16)24(31)23-12-19(33-18-8-6-17(32-2)7-9-18)14-30(23)15-20-21(25)4-3-5-22(20)26/h3-11,19,23H,12-15H2,1-2H3,(H,27,28)/t19-,23+/m1/s1
• InChIKey: UMEATOUWKDODLQ-XXBNENTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-N-(2H-pyrazol-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-chloro-6-fluorobenzyl)-4-[(4-methoxyphenyl)thio]-N-methyl-N-(1H-pyrazol-5-ylmethyl)-L-prolinamide

理论计算性质

Provided by Chembridge

• Log P: 4.54
• LOG S: -4.51
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 131.298 cm^3
• 极化性: 50.174393 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.974361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9811227
• LogD (pH = 7.4): 3.8394237
• Log P: 3.8753555