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

• ChemBase编号: 686126
• 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)Cc1occc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccco1)NC(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C18H20F2N4O3/c1-2-21-17(25)15-7-12(9-24(15)10-13-4-3-5-27-13)23-18(26)16-14(20)6-11(19)8-22-16/h3-6,8,12,15H,2,7,9-10H2,1H3,(H,21,25)(H,23,26)/t12-,15+/m1/s1
• InChIKey: LNFLFPZFQOUTKA-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.899062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11912418
• LogD (pH = 7.4): 0.70031625
• Log P: 0.7161911
• 摩尔折射率: 92.8236 cm^3
• 极化性: 34.994858 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