(2S,4R)-N-ethyl-4-(4-fluorobenzamido)-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 764978
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ccc(cc2)F)C1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN5O2/c1-2-21-18(26)16-7-14(9-24(16)10-15-8-20-11-22-15)23-17(25)12-3-5-13(19)6-4-12/h3-6,8,11,14,16H,2,7,9-10H2,1H3,(H,20,22)(H,21,26)(H,23,25)/t14-,16+/m1/s1
• InChIKey: QDVSHXQSVWASIH-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-(4-fluorobenzamido)-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-(4-fluorobenzamido)-1-(1H-imidazol-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-[(4-fluorobenzoyl)amino]-1-(1H-imidazol-4-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.896495
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.41472507
• LogD (pH = 7.4): 0.27678046
• Log P: 0.3080665
• 摩尔折射率: 95.1778 cm^3
• 极化性: 36.02291 Å^3
• 极化表面积: 90.12 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: 3
• Log P: -0.11
• LOG S: -3.04
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6