N-[(3R,5S)-1-butanoyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3,5-difluoropyridine-2-carboxamide

• ChemBase编号: 730842
• 分子式: C17H22F2N4O3
• 平均质量: 368.3783864
• 单一同位素质量: 368.16599702
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ncc(cc2F)F)C1)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C17H22F2N4O3/c1-3-5-14(24)23-9-11(7-13(23)16(25)20-4-2)22-17(26)15-12(19)6-10(18)8-21-15/h6,8,11,13H,3-5,7,9H2,1-2H3,(H,20,25)(H,22,26)/t11-,13+/m1/s1
• InChIKey: ZLEKAPWQHZDGBR-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-butanoyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3,5-difluoropyridine-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-butanoyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3,5-difluoropyridine-2-carboxamide
• 别名: N-{(3R,5S)-1-butyryl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-3,5-difluoropyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.939744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3034701
• LogD (pH = 7.4): 0.30346906
• Log P: 0.3034702
• 摩尔折射率: 89.3192 cm^3
• 极化性: 33.78393 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.47
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6