methyl (2S,4R)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 434008
• 分子式: C20H20ClF3N2O3S
• 平均质量: 460.8976096
• 单一同位素质量: 460.08352585
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)C1)Cc1sc(cc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(s1)C)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C20H20ClF3N2O3S/c1-11-3-5-14(30-11)10-26-9-13(8-17(26)19(28)29-2)25-18(27)15-7-12(20(22,23)24)4-6-16(15)21/h3-7,13,17H,8-10H2,1-2H3,(H,25,27)/t13-,17+/m1/s1
• InChIKey: GMJVCTPZNDCBLH-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[2-chloro-5-(trifluoromethyl)benzoyl]amino}-1-[(5-methyl-2-thienyl)methyl]-L-prolinate

理论计算性质

JChem

• Acid pKa: 13.342024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.054302
• LogD (pH = 7.4): 4.601142
• Log P: 4.6153507
• 摩尔折射率: 108.5551 cm^3
• 极化性: 40.773434 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -6.46
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5