N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide

• ChemBase编号: 756474
• 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)NCC)C[C@@H](NC(=O)c2ncc(nc2)O)C1)C/C(=C/C)/C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C/C(=C/C)/C)NC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C17H25N5O3/c1-4-11(3)9-22-10-12(6-14(22)17(25)18-5-2)21-16(24)13-7-20-15(23)8-19-13/h4,7-8,12,14H,5-6,9-10H2,1-3H3,(H,18,25)(H,20,23)(H,21,24)/b11-4+/t12-,14+/m1/s1
• InChIKey: WVMASSNYUJUPAD-YCIGMIBNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide
• 别名: N-{(3R,5S)-5-[(ethylamino)carbonyl]-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl}-5-hydroxypyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.709065
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.068042
• LogD (pH = 7.4): 0.012019203
• Log P: 0.08053333
• 摩尔折射率: 94.643 cm^3
• 极化性: 35.892662 Å^3
• 极化表面积: 107.45 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: 6
• 质子供体: 3
• Log P: 0.05
• LOG S: -3.09
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 6