(2S,4S)-4-amino-N-ethyl-1-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 408349
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1ccc(cc1)N1CCNC1=O)N
• InChI: InChI=1S/C18H25N5O3/c1-2-20-17(25)15-10-13(19)11-23(15)16(24)9-12-3-5-14(6-4-12)22-8-7-21-18(22)26/h3-6,13,15H,2,7-11,19H2,1H3,(H,20,25)(H,21,26)/t13-,15-/m0/s1
• InChIKey: ABSAKIVZRFYLQH-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-{[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.154156
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.2532268
• LogD (pH = 7.4): -3.0514326
• Log P: -1.3135153
• 摩尔折射率: 96.3783 cm^3
• 极化性: 37.27718 Å^3
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.15
• LOG S: -3.0
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 5