(2S,4R)-N-ethyl-4-[2-(1H-imidazol-1-yl)acetamido]-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 645193
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cn1cncc1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)Cn1ccnc1
• InChI: InChI=1S/C18H25N5O3/c1-3-20-18(25)16-8-14(21-17(24)11-22-7-6-19-12-22)9-23(16)10-15-5-4-13(2)26-15/h4-7,12,14,16H,3,8-11H2,1-2H3,(H,20,25)(H,21,24)/t14-,16+/m1/s1
• InChIKey: QMXYTHIUEVKGCG-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-[2-(1H-imidazol-1-yl)acetamido]-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-[2-(imidazol-1-yl)acetamido]-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-[(1H-imidazol-1-ylacetyl)amino]-1-[(5-methyl-2-furyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.586221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1050947
• LogD (pH = 7.4): -0.71493703
• Log P: -0.6122229
• 摩尔折射率: 96.7493 cm^3
• 极化性: 37.037758 Å^3
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.69
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 7