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

• ChemBase编号: 785552
• 分子式: C18H19F3N4O
• 平均质量: 364.3648696
• 单一同位素质量: 364.15109591
• SMILES: N1(c2nc(C(F)(F)F)ccn2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O/c1-11-3-5-13(6-4-11)14-9-25(10-15(14)23-12(2)26)17-22-8-7-16(24-17)18(19,20)21/h3-8,14-15H,9-10H2,1-2H3,(H,23,26)/t14-,15+/m0/s1
• InChIKey: GXVHBGALWOOIPN-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.808768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.196398
• LogD (pH = 7.4): 3.1968715
• Log P: 3.1968777
• 摩尔折射率: 92.2114 cm^3
• 极化性: 33.665527 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 3.59
• LOG S: -4.92
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4