(3S,4S)-1-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 642107
• 分子式: C14H17F3N4O3
• 平均质量: 346.3049896
• 单一同位素质量: 346.12527508
• SMILES: N1(C(=O)c2c(C(F)(F)F)nc(nc2)N)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: Nc1ncc(c(n1)C(F)(F)F)C(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C14H17F3N4O3/c1-6(2)8-4-21(5-9(8)12(23)24)11(22)7-3-19-13(18)20-10(7)14(15,16)17/h3,6,8-9H,4-5H2,1-2H3,(H,23,24)(H2,18,19,20)/t8-,9+/m0/s1
• InChIKey: COLOEUNUJSYAKT-DTWKUNHWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{[2-amino-4-(trifluoromethyl)-5-pyrimidinyl]carbonyl}-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8205366
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3429063
• LogD (pH = 7.4): -1.9118892
• Log P: 1.3422968
• 摩尔折射率: 79.0903 cm^3
• 极化性: 28.494396 Å^3
• 极化表面积: 109.41 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.48
• 极化表面积: 109.41 Å^2
• 可自由旋转的化学键: 4