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

• ChemBase编号: 778794
• 分子式: C18H20F2N4O3
• 平均质量: 378.3732064
• 单一同位素质量: 378.15034696
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc(cc2F)F)C1)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cocc1)NC(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C18H20F2N4O3/c1-2-21-17(25)15-6-13(9-24(15)8-11-3-4-27-10-11)23-18(26)16-14(20)5-12(19)7-22-16/h3-5,7,10,13,15H,2,6,8-9H2,1H3,(H,21,25)(H,23,26)/t13-,15-/m0/s1
• InChIKey: UAWBAZKVMUQTFN-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-3,5-difluoropyridine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-3,5-difluoropyridine-2-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(3-furylmethyl)pyrrolidin-3-yl]-3,5-difluoropyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.898224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23393644
• LogD (pH = 7.4): 0.7819266
• Log P: 0.79618996
• 摩尔折射率: 92.9461 cm^3
• 极化性: 34.99415 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.26
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 6