(2S,4R)-1-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 497182
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1ccc(cc1)O
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H28N2O3S/c1-15(2)23-22(26)21-12-20(28-19-10-8-18(27-3)9-11-19)14-24(21)13-16-4-6-17(25)7-5-16/h4-11,15,20-21,25H,12-14H2,1-3H3,(H,23,26)/t20-,21+/m1/s1
• InChIKey: HIHGFTWCABWDHJ-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.494162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4437423
• LogD (pH = 7.4): 3.073612
• Log P: 3.4260921
• 摩尔折射率: 114.3509 cm^3
• 极化性: 44.664413 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -3.68
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5