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

• ChemBase编号: 655449
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2nccnc2)C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1nccnc1
• InChI: InChI=1S/C17H25N5O3/c1-4-15(23)22-11-12(9-14(22)17(25)21(5-2)6-3)20-16(24)13-10-18-7-8-19-13/h7-8,10,12,14H,4-6,9,11H2,1-3H3,(H,20,24)/t12-,14+/m1/s1
• InChIKey: WVDKAAZVQOCVII-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6164875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.063691
• LogD (pH = 7.4): -1.063691
• Log P: -1.0636908
• 摩尔折射率: 91.7738 cm^3
• 极化性: 35.232178 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.63
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6