(2S,4S)-N-ethyl-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 846733
• 分子式: C18H26FN3O4
• 平均质量: 367.4151432
• 单一同位素质量: 367.19073455
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)COC)Cc1c(ccc(c1)OC)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(OC)ccc1F)NC(=O)COC
• InChI: InChI=1S/C18H26FN3O4/c1-4-20-18(24)16-8-13(21-17(23)11-25-2)10-22(16)9-12-7-14(26-3)5-6-15(12)19/h5-7,13,16H,4,8-11H2,1-3H3,(H,20,24)(H,21,23)/t13-,16-/m0/s1
• InChIKey: ZREJEAPAFCPRLK-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(2-fluoro-5-methoxybenzyl)-4-[(methoxyacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.539257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23768151
• LogD (pH = 7.4): 0.15100415
• Log P: 0.15909737
• 摩尔折射率: 94.9913 cm^3
• 极化性: 36.74617 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.98
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8