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

• ChemBase编号: 760941
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1ncc(nc1)O
• InChI: InChI=1S/C16H18N4O4/c1-9-3-4-14(24-9)11-7-20(8-13(11)19-10(2)21)16(23)12-5-18-15(22)6-17-12/h3-6,11,13H,7-8H2,1-2H3,(H,18,22)(H,19,21)/t11-,13-/m1/s1
• InChIKey: XCMVICDUVCNXFW-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-hydroxypyrazine-2-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-hydroxypyrazine-2-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(5-hydroxy-2-pyrazinyl)carbonyl]-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.694331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5392196
• LogD (pH = 7.4): -0.5413595
• Log P: -0.5391922
• 摩尔折射率: 84.3438 cm^3
• 极化性: 31.859829 Å^3
• 极化表面积: 108.56 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: 6
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.26
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 3