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

• ChemBase编号: 446209
• 分子式: C19H22ClF3N2O3
• 平均质量: 418.8377896
• 单一同位素质量: 418.12710491
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)C1)C/C(=C/C)/C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C/C(=C/C)/C)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C19H22ClF3N2O3/c1-4-11(2)9-25-10-13(8-16(25)18(27)28-3)24-17(26)14-7-12(19(21,22)23)5-6-15(14)20/h4-7,13,16H,8-10H2,1-3H3,(H,24,26)/b11-4+/t13-,16+/m1/s1
• InChIKey: YHSSPVKBGGACRO-AKUKOPKPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[2-chloro-5-(trifluoromethyl)benzoyl]amino}-1-[(2E)-2-methyl-2-buten-1-yl]-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): 3.1985455
• LogD (pH = 7.4): 3.6819084
• Log P: 3.6933815
• 摩尔折射率: 101.1145 cm^3
• 极化性: 37.81626 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: 4.11
• LOG S: -5.63
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5