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

• ChemBase编号: 351289
• 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)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]cn1)NC(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C19H25N5O3/c1-2-21-19(27)17-8-14(10-24(17)11-15-9-20-12-22-15)23-18(26)7-13-3-5-16(25)6-4-13/h3-6,9,12,14,17,25H,2,7-8,10-11H2,1H3,(H,20,22)(H,21,27)(H,23,26)/t14-,17-/m0/s1
• InChIKey: RMAIZIQBESJZCJ-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.497475
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.915369
• LogD (pH = 7.4): -0.19478974
• Log P: -0.15803538
• 摩尔折射率: 100.9937 cm^3
• 极化性: 38.989452 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: -1.66
• LOG S: -1.22
• 极化表面积: 110.35 Å^2
• 可自由旋转的化学键: 7