N-[(3R,4S)-4-cyclopropyl-1-(3-fluoropyridin-4-yl)pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide

• ChemBase编号: 385494
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C(OC)(C)C)C1)C1CC1)c1c(F)cncc1
• Canonical SMILES: COC(C(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1ccncc1F)(C)C
• InChI: InChI=1S/C17H24FN3O2/c1-17(2,23-3)16(22)20-14-10-21(9-12(14)11-4-5-11)15-6-7-19-8-13(15)18/h6-8,11-12,14H,4-5,9-10H2,1-3H3,(H,20,22)/t12-,14+/m1/s1
• InChIKey: ULWAEPBWQDYMID-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-fluoropyridin-4-yl)pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-fluoropyridin-4-yl)pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-fluoro-4-pyridinyl)-3-pyrrolidinyl]-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.124438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87856966
• LogD (pH = 7.4): 1.5172927
• Log P: 1.5509778
• 摩尔折射率: 85.9307 cm^3
• 极化性: 32.81169 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.41
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5