(2S,4S)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-acetamido-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 485387
• 分子式: C17H23ClFN3O3
• 平均质量: 371.8342232
• 单一同位素质量: 371.14119751
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C)Cc1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(F)c(c(c1)Cl)OC)NC(=O)C
• InChI: InChI=1S/C17H23ClFN3O3/c1-4-20-17(24)15-7-12(21-10(2)23)9-22(15)8-11-5-13(18)16(25-3)14(19)6-11/h5-6,12,15H,4,7-9H2,1-3H3,(H,20,24)(H,21,23)/t12-,15-/m0/s1
• InChIKey: XWSWNDYTVQUQMP-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-acetamido-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-4-acetamido-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(acetylamino)-1-(3-chloro-5-fluoro-4-methoxybenzyl)-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.646844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73259133
• LogD (pH = 7.4): 0.9339834
• Log P: 0.9372636
• 摩尔折射率: 93.3427 cm^3
• 极化性: 36.13378 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: -0.11
• LOG S: -3.13
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6