(2S,4R)-4-cyclobutaneamido-N-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 675322
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCC2)C1)Cc1cc(c(cc1)OC)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)F)OC)NC(=O)C1CCC1
• InChI: InChI=1S/C20H28FN3O3/c1-3-22-20(26)17-10-15(23-19(25)14-5-4-6-14)12-24(17)11-13-7-8-18(27-2)16(21)9-13/h7-9,14-15,17H,3-6,10-12H2,1-2H3,(H,22,26)(H,23,25)/t15-,17+/m1/s1
• InChIKey: LJDCNFOQKMUGQX-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-cyclobutaneamido-N-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-cyclobutaneamido-N-ethyl-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(cyclobutylcarbonyl)amino]-N-ethyl-1-(3-fluoro-4-methoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.381687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.007164
• LogD (pH = 7.4): 1.5438416
• Log P: 1.5575838
• 摩尔折射率: 100.5381 cm^3
• 极化性: 38.965435 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.56
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7