(2S,4S)-N-ethyl-4-[2-(2-fluorophenyl)acetamido]-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 504885
• 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](C1)NC(=O)Cc1c(F)cccc1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)Cc1ccccc1F
• InChI: InChI=1S/C20H28FN3O3/c1-2-22-20(26)18-12-15(13-24(18)16-7-9-27-10-8-16)23-19(25)11-14-5-3-4-6-17(14)21/h3-6,15-16,18H,2,7-13H2,1H3,(H,22,26)(H,23,25)/t15-,18-/m0/s1
• InChIKey: WSNDEDAYHLQNEA-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[2-(2-fluorophenyl)acetamido]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[2-(2-fluorophenyl)acetamido]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(2-fluorophenyl)acetyl]amino}-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.366231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5745823
• LogD (pH = 7.4): 0.11680103
• Log P: 0.561943
• 摩尔折射率: 100.6595 cm^3
• 极化性: 38.98217 Å^3
• 极化表面积: 70.67 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: 1.78
• LOG S: -3.47
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6