N-[(3S,4R)-1-{2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 752464
• 分子式: C17H22F3N3O3
• 平均质量: 373.3700896
• 单一同位素质量: 373.16132624
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O3/c1-3-4-12-7-22(9-14(12)21-11(2)24)16(26)10-23-8-13(17(18,19)20)5-6-15(23)25/h5-6,8,12,14H,3-4,7,9-10H2,1-2H3,(H,21,24)/t12-,14-/m1/s1
• InChIKey: AFXTVLWODFXDJS-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{2-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-1-{[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]acetyl}-4-propyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.896167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30524462
• LogD (pH = 7.4): 0.30524468
• Log P: 0.3052447
• 摩尔折射率: 89.4353 cm^3
• 极化性: 33.15107 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.25
• LOG S: -2.99
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6