(2S,4R)-N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 841900
• 分子式: C26H32N2O5S2
• 平均质量: 516.67268
• 单一同位素质量: 516.17526413
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(Cc3c(OCC=C)cccc3)C[C@@H](C2)Sc2ccc(cc2)OC)CC1
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)NC1CCS(=O)(=O)C1)Sc1ccc(cc1)OC
• InChI: InChI=1S/C26H32N2O5S2/c1-3-13-33-25-7-5-4-6-19(25)16-28-17-23(34-22-10-8-21(32-2)9-11-22)15-24(28)26(29)27-20-12-14-35(30,31)18-20/h3-11,20,23-24H,1,12-18H2,2H3,(H,27,29)/t20?,23-,24+/m1/s1
• InChIKey: GFLXIQFDEWQCOT-LZCZEWEUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-1-[2-(allyloxy)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.703133
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.007816
• LogD (pH = 7.4): 2.3044746
• Log P: 2.3099368
• 摩尔折射率: 139.3795 cm^3
• 极化性: 55.313095 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.69
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9