2-amino-N-[(3R,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 425922
• 分子式: C14H18F3N5O
• 平均质量: 329.3208296
• 单一同位素质量: 329.14634488
• SMILES: N1(c2nc(C(F)(F)F)ccn2)C[C@@H]([C@H](C1)NC(=O)CN)C1CC1
• Canonical SMILES: NCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C14H18F3N5O/c15-14(16,17)11-3-4-19-13(21-11)22-6-9(8-1-2-8)10(7-22)20-12(23)5-18/h3-4,8-10H,1-2,5-7,18H2,(H,20,23)/t9-,10+/m1/s1
• InChIKey: RAEROAIMLFIASP-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3R,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-amino-N-[(3R,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
• 别名: N~1~-{(3R*,4S*)-4-cyclopropyl-1-[4-(trifluoromethyl)-2-pyrimidinyl]-3-pyrrolidinyl}glycinamide

理论计算性质

JChem

• Acid pKa: 13.336418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5998396
• LogD (pH = 7.4): 0.08377083
• Log P: 0.8933844
• 摩尔折射率: 77.7823 cm^3
• 极化性: 28.773138 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.45
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5