(2S,4S)-N-ethyl-4-[2-(2-ethyl-1H-imidazol-1-yl)acetamido]-1-(1H-imidazol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 635192
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cn1c(ncc1)CC)Cc1ncc[nH]1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1[nH]ccn1)NC(=O)Cn1ccnc1CC
• InChI: InChI=1S/C18H27N7O2/c1-3-16-22-7-8-24(16)12-17(26)23-13-9-14(18(27)19-4-2)25(10-13)11-15-20-5-6-21-15/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,19,27)(H,20,21)(H,23,26)/t13-,14-/m0/s1
• InChIKey: JCQAEBHVILTDJJ-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.614785
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7401876
• LogD (pH = 7.4): -1.2957339
• Log P: -1.0937339
• 摩尔折射率: 100.5581 cm^3
• 极化性: 38.82307 Å^3
• 极化表面积: 107.94 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: 3
• Log P: -1.37
• LOG S: -2.06
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 8