N-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 555514
• 分子式: C14H20FN3O2
• 平均质量: 281.3259032
• 单一同位素质量: 281.15395512
• SMILES: N1(c2ncccc2F)C[C@@H]([C@H](C1)NC(=O)CO)C(C)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1ncccc1F
• InChI: InChI=1S/C14H20FN3O2/c1-9(2)10-6-18(7-12(10)17-13(20)8-19)14-11(15)4-3-5-16-14/h3-5,9-10,12,19H,6-8H2,1-2H3,(H,17,20)/t10-,12+/m1/s1
• InChIKey: WGBZEOOGJNYGHT-PWSUYJOCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.135037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9480723
• LogD (pH = 7.4): 0.9642929
• Log P: 0.96450466
• 摩尔折射率: 74.088 cm^3
• 极化性: 27.970167 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -2.88
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4