(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(1,1-dioxo-1λ6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 849797
• 分子式: C25H32N2O4S2
• 平均质量: 488.66258
• 单一同位素质量: 488.18034951
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(Cc3c(ccc(c3)C)C)C[C@@H](C2)Sc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NC1CCS(=O)(=O)C1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C25H32N2O4S2/c1-17-4-5-18(2)19(12-17)14-27-15-23(32-22-8-6-21(31-3)7-9-22)13-24(27)25(28)26-20-10-11-33(29,30)16-20/h4-9,12,20,23-24H,10-11,13-16H2,1-3H3,(H,26,28)/t20?,23-,24+/m1/s1
• InChIKey: QJUHKRFJEURGFR-LZCZEWEUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,5-dimethylbenzyl)-N-(1,1-dioxidotetrahydro-3-thienyl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.922411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9184831
• LogD (pH = 7.4): 2.7315502
• Log P: 2.763201
• 摩尔折射率: 133.836 cm^3
• 极化性: 52.878277 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.38
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6