(2S,4S)-4-amino-1-[2-chloro-5-(trifluoromethyl)benzoyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 513066
• 分子式: C15H17ClF3N3O2
• 平均质量: 363.7625896
• 单一同位素质量: 363.09613914
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2Cl)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(ccc1Cl)C(F)(F)F)N
• InChI: InChI=1S/C15H17ClF3N3O2/c1-2-21-13(23)12-6-9(20)7-22(12)14(24)10-5-8(15(17,18)19)3-4-11(10)16/h3-5,9,12H,2,6-7,20H2,1H3,(H,21,23)/t9-,12-/m0/s1
• InChIKey: HEIHQMAKQINDAI-CABZTGNLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[2-chloro-5-(trifluoromethyl)benzoyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[2-chloro-5-(trifluoromethyl)benzoyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[2-chloro-5-(trifluoromethyl)benzoyl]-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.999838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.571808
• LogD (pH = 7.4): -0.36973685
• Log P: 1.3678305
• 摩尔折射率: 83.5221 cm^3
• 极化性: 31.23322 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.48
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3