N-[(3S,4R)-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 837941
• 分子式: C16H22F3N3O
• 平均质量: 329.3605896
• 单一同位素质量: 329.171497
• SMILES: N1(c2nc(cc(C(F)(F)F)c2)C)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1nc(C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H22F3N3O/c1-9(2)13-7-22(8-14(13)21-11(4)23)15-6-12(16(17,18)19)5-10(3)20-15/h5-6,9,13-14H,7-8H2,1-4H3,(H,21,23)/t13-,14+/m0/s1
• InChIKey: USUSMGKKVSAUOA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.999812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3624358
• LogD (pH = 7.4): 2.5380292
• Log P: 2.6482694
• 摩尔折射率: 82.7346 cm^3
• 极化性: 30.493507 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.73
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4