N-[(3S,4R)-4-(4-methylphenyl)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 583759
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)c2nccnc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1cnccn1
• InChI: InChI=1S/C18H20N4O2/c1-12-3-5-14(6-4-12)15-10-22(11-17(15)21-13(2)23)18(24)16-9-19-7-8-20-16/h3-9,15,17H,10-11H2,1-2H3,(H,21,23)/t15-,17+/m0/s1
• InChIKey: ONHFLBKPSHCCKF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(pyrazin-2-ylcarbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.089512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.318357
• LogD (pH = 7.4): 0.3183573
• Log P: 0.3183573
• 摩尔折射率: 89.7568 cm^3
• 极化性: 34.27283 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.92
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3