N-[(3R,4S)-1-(5,6-dimethylpyrazin-2-yl)-4-propylpyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase编号: 421561
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(c2nc(c(nc2)C)C)C[C@@H]([C@H](C1)CCC)NC(=O)CCOC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCOC)c1cnc(c(n1)C)C
• InChI: InChI=1S/C17H28N4O2/c1-5-6-14-10-21(16-9-18-12(2)13(3)19-16)11-15(14)20-17(22)7-8-23-4/h9,14-15H,5-8,10-11H2,1-4H3,(H,20,22)/t14-,15-/m0/s1
• InChIKey: HMMODRMNCAAHBS-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(5,6-dimethylpyrazin-2-yl)-4-propylpyrrolidin-3-yl]-3-methoxypropanamide
• IUPAC传统名: N-[(3R,4S)-1-(5,6-dimethylpyrazin-2-yl)-4-propylpyrrolidin-3-yl]-3-methoxypropanamide
• 别名: N-[(3R*,4S*)-1-(5,6-dimethyl-2-pyrazinyl)-4-propyl-3-pyrrolidinyl]-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.424388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90405154
• LogD (pH = 7.4): 0.90455306
• Log P: 0.90455943
• 摩尔折射率: 90.4007 cm^3
• 极化性: 34.64482 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.6
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7