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

• ChemBase编号: 583464
• 分子式: C24H28N4O4S
• 平均质量: 468.56852
• 单一同位素质量: 468.1831264
• SMILES: N1([C@H](C(=O)N(Cc2nonc2C)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1ccc(cc1)O
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N(Cc1nonc1C)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C24H28N4O4S/c1-16-22(26-32-25-16)15-27(2)24(30)23-12-21(33-20-10-8-19(31-3)9-11-20)14-28(23)13-17-4-6-18(29)7-5-17/h4-11,21,23,29H,12-15H2,1-3H3/t21-,23+/m1/s1
• InChIKey: KYWNCFGFFGLTKX-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4916315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.72271127
• LogD (pH = 7.4): 2.1952345
• Log P: 2.4025457
• 摩尔折射率: 129.1327 cm^3
• 极化性: 49.30844 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.16
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7