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

• ChemBase编号: 486275
• 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(C[C@@H](C2)Sc2ccc(cc2)OC)Cc2ccc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NC1CCS(=O)(=O)C1)Sc1ccc(cc1)OC
• InChI: InChI=1S/C25H32N2O4S2/c1-3-18-4-6-19(7-5-18)15-27-16-23(32-22-10-8-21(31-2)9-11-22)14-24(27)25(28)26-20-12-13-33(29,30)17-20/h4-11,20,23-24H,3,12-17H2,1-2H3,(H,26,28)/t20?,23-,24+/m1/s1
• InChIKey: HOPROMMPQNLDTA-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)-1-[(4-ethylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(1,1-dioxo-1λ^6-thiolan-3-yl)-1-[(4-ethylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-(1,1-dioxidotetrahydro-3-thienyl)-1-(4-ethylbenzyl)-4-[(4-methoxyphenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.800385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.147683
• LogD (pH = 7.4): 2.6807685
• Log P: 2.6943483
• 摩尔折射率: 133.3958 cm^3
• 极化性: 52.95433 Å^3
• 极化表面积: 75.71 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: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6