N-[(3S,4R)-1-(5-hydroxypyrazine-2-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 665142
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C14H20N4O3/c1-3-4-10-7-18(8-12(10)17-9(2)19)14(21)11-5-16-13(20)6-15-11/h5-6,10,12H,3-4,7-8H2,1-2H3,(H,16,20)(H,17,19)/t10-,12-/m1/s1
• InChIKey: ZYLAYXYXTOILIZ-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-hydroxypyrazine-2-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-hydroxypyrazine-2-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(5-hydroxy-2-pyrazinyl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.694668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14886594
• LogD (pH = 7.4): -0.15100414
• Log P: -0.14883853
• 摩尔折射率: 76.117 cm^3
• 极化性: 29.117544 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.09
• LOG S: -1.71
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4