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

• ChemBase编号: 369649
• 分子式: C24H27F3N2O4S2
• 平均质量: 528.6073896
• 单一同位素质量: 528.13643401
• SMILES: S1(=O)(=O)CC(NC(=O)[C@H]2N(C[C@@H](C2)Sc2ccc(cc2)OC)Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)NC1CCS(=O)(=O)C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H27F3N2O4S2/c1-33-19-5-7-20(8-6-19)34-21-12-22(23(30)28-18-9-10-35(31,32)15-18)29(14-21)13-16-3-2-4-17(11-16)24(25,26)27/h2-8,11,18,21-22H,9-10,12-15H2,1H3,(H,28,30)/t18?,21-,22+/m1/s1
• InChIKey: NSQDKJBZFXYFEQ-YPFKAFGZSA-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-{[3-(trifluoromethyl)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-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-N-(1,1-dioxidotetrahydro-3-thienyl)-4-[(4-methoxyphenyl)thio]-1-[3-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.47791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.470408
• LogD (pH = 7.4): 2.612065
• Log P: 2.6142068
• 摩尔折射率: 129.7273 cm^3
• 极化性: 50.431347 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.8
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6