N-ethyl-N-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 433184
• 分子式: C15H21F3N4O
• 平均质量: 330.3486496
• 单一同位素质量: 330.16674597
• SMILES: c1(N2CC(N(C(=O)C)CC)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: CCN(C1CCN(C1)c1nccc(n1)CCC(F)(F)F)C(=O)C
• InChI: InChI=1S/C15H21F3N4O/c1-3-22(11(2)23)13-6-9-21(10-13)14-19-8-5-12(20-14)4-7-15(16,17)18/h5,8,13H,3-4,6-7,9-10H2,1-2H3
• InChIKey: ZKCAKQSPDFYMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-ethyl-N-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-yl}acetamide
• 别名: N-ethyl-N-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8438735
• LogD (pH = 7.4): 1.8536245
• Log P: 1.8537502
• 摩尔折射率: 81.3051 cm^3
• 极化性: 29.69152 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.86
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5