1-{2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 657229
• 分子式: C15H18F3N3O2
• 平均质量: 329.3175296
• 单一同位素质量: 329.13511149
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O2/c16-15(17,18)10-3-4-13(22)20(5-10)8-14(23)21-6-11(9-1-2-9)12(19)7-21/h3-5,9,11-12H,1-2,6-8,19H2/t11-,12+/m1/s1
• InChIKey: MQPIJDAKPRMVJE-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]-2-oxoethyl}-5-(trifluoromethyl)-2(1H)-pyridinone

理论计算性质

Provided by Chembridge

• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.4

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.275768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1138918
• LogD (pH = 7.4): -2.1096644
• Log P: -0.13487737
• 摩尔折射率: 78.1369 cm^3
• 极化性: 29.019693 Å^3
• 极化表面积: 66.64 Å^2