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

• ChemBase编号: 552358
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1ccc(cc1)O)Cc1ncc[nH]1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ncc[nH]1)NC(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C19H25N5O3/c1-2-20-19(27)16-10-14(11-24(16)12-17-21-7-8-22-17)23-18(26)9-13-3-5-15(25)6-4-13/h3-8,14,16,25H,2,9-12H2,1H3,(H,20,27)(H,21,22)(H,23,26)/t14-,16+/m1/s1
• InChIKey: GQSZHCZIWMIMAL-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.497259
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.837834
• LogD (pH = 7.4): -0.19689645
• Log P: -0.16634083
• 摩尔折射率: 100.8429 cm^3
• 极化性: 38.990227 Å^3
• 极化表面积: 110.35 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: 4
• Log P: -0.84
• LOG S: -1.92
• 极化表面积: 110.35 Å^2
• 可自由旋转的化学键: 7