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

• ChemBase编号: 317768
• 分子式: C19H18ClF3N2O3S
• 平均质量: 446.8710296
• 单一同位素质量: 446.06787579
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)C1)Cc1cscc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cscc1)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C19H18ClF3N2O3S/c1-28-18(27)16-7-13(9-25(16)8-11-4-5-29-10-11)24-17(26)14-6-12(19(21,22)23)2-3-15(14)20/h2-6,10,13,16H,7-9H2,1H3,(H,24,26)/t13-,16-/m0/s1
• InChIKey: OIHQNSHXUGLURL-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-[2-chloro-5-(trifluoromethyl)benzamido]-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-{[2-chloro-5-(trifluoromethyl)benzoyl]amino}-1-(3-thienylmethyl)-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): 3.5465355
• LogD (pH = 7.4): 3.8318737
• Log P: 3.8370504
• 摩尔折射率: 103.7147 cm^3
• 极化性: 39.033577 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: 3.8
• LOG S: -5.8
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5