N-[(3R,4S)-1-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 646731
• 分子式: C15H20F3N5O2
• 平均质量: 359.3468096
• 单一同位素质量: 359.15690957
• SMILES: N1(C(=O)c2c(C(F)(F)F)nc(nc2)N)C[C@@H]([C@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)C(=O)c1cnc(nc1C(F)(F)F)N
• InChI: InChI=1S/C15H20F3N5O2/c1-7(2)10-5-23(6-11(10)21-8(3)24)13(25)9-4-20-14(19)22-12(9)15(16,17)18/h4,7,10-11H,5-6H2,1-3H3,(H,21,24)(H2,19,20,22)/t10-,11+/m1/s1
• InChIKey: AGDPMYMNWUNKSD-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-((3R*,4S*)-1-{[2-amino-4-(trifluoromethyl)-5-pyrimidinyl]carbonyl}-4-isopropyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.587751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.64222914
• LogD (pH = 7.4): 0.64226204
• Log P: 0.64226276
• 摩尔折射率: 85.3684 cm^3
• 极化性: 30.908808 Å^3
• 极化表面积: 101.21 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: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.22
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4