N-[(3R,5S)-5-(diethylcarbamoyl)-1-propanoylpyrrolidin-3-yl]-2-ethylpyridine-4-carboxamide

• ChemBase编号: 795409
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cc(ncc2)CC)C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ccnc(c1)CC
• InChI: InChI=1S/C20H30N4O3/c1-5-15-11-14(9-10-21-15)19(26)22-16-12-17(20(27)23(7-3)8-4)24(13-16)18(25)6-2/h9-11,16-17H,5-8,12-13H2,1-4H3,(H,22,26)/t16-,17+/m1/s1
• InChIKey: DJRAOVIKYIFFSL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-propanoylpyrrolidin-3-yl]-2-ethylpyridine-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-propanoylpyrrolidin-3-yl]-2-ethylpyridine-4-carboxamide
• 别名: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-propionylpyrrolidin-3-yl}-2-ethylisonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.362936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58911335
• LogD (pH = 7.4): 0.5998979
• Log P: 0.60003734
• 摩尔折射率: 103.5211 cm^3
• 极化性: 39.68113 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.53
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7