methyl (2S,4R)-1-[(4-hydroxyphenyl)methyl]-4-[4-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 459217
• 分子式: C21H21F3N2O4
• 平均质量: 422.3976496
• 单一同位素质量: 422.14534182
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C1)Cc1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)O)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N2O4/c1-30-20(29)18-10-16(12-26(18)11-13-2-8-17(27)9-3-13)25-19(28)14-4-6-15(7-5-14)21(22,23)24/h2-9,16,18,27H,10-12H2,1H3,(H,25,28)/t16-,18+/m1/s1
• InChIKey: SEQVTNYIXVBRCM-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.489287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8160753
• LogD (pH = 7.4): 3.139236
• Log P: 3.1489985
• 摩尔折射率: 103.785 cm^3
• 极化性: 38.942093 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 3.54
• LOG S: -5.07
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5