N-[(3S,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 712184
• 分子式: C17H17F2N3O3
• 平均质量: 349.3319864
• 单一同位素质量: 349.12379786
• SMILES: N1(C(=O)c2ncc(cc2F)F)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C17H17F2N3O3/c1-9-3-4-15(25-9)12-7-22(8-14(12)21-10(2)23)17(24)16-13(19)5-11(18)6-20-16/h3-6,12,14H,7-8H2,1-2H3,(H,21,23)/t12-,14-/m1/s1
• InChIKey: BAZXSNMFNSGZRW-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(3,5-difluoro-2-pyridinyl)carbonyl]-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.538982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6729918
• LogD (pH = 7.4): 0.6729916
• Log P: 0.6729919
• 摩尔折射率: 84.6391 cm^3
• 极化性: 31.58251 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.17
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3