methyl (2S,4R)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 351726
• 分子式: C21H18ClF5N2O3
• 平均质量: 476.824236
• 单一同位素质量: 476.09261123
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)C1)Cc1cc(c(cc1)F)F
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)F)F)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C21H18ClF5N2O3/c1-32-20(31)18-8-13(10-29(18)9-11-2-5-16(23)17(24)6-11)28-19(30)14-7-12(21(25,26)27)3-4-15(14)22/h2-7,13,18H,8-10H2,1H3,(H,28,30)/t13-,18+/m1/s1
• InChIKey: QXHMQCCMVHMGQK-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[2-chloro-5-(trifluoromethyl)benzoyl]amino}-1-(3,4-difluorobenzyl)-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): 4.2993565
• LogD (pH = 7.4): 4.341448
• Log P: 4.3420124
• 摩尔折射率: 107.0417 cm^3
• 极化性: 39.880257 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: 4.37
• LOG S: -6.52
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5