N-[(3R,5S)-1-(furan-3-ylmethyl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide

• ChemBase编号: 551811
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2ncc(nc2)O)C1)Cc1cocc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cocc1)NC(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C18H23N5O4/c1-11(2)21-18(26)15-5-13(9-23(15)8-12-3-4-27-10-12)22-17(25)14-6-20-16(24)7-19-14/h3-4,6-7,10-11,13,15H,5,8-9H2,1-2H3,(H,20,24)(H,21,26)(H,22,25)/t13-,15+/m1/s1
• InChIKey: UOYRCRXZXQTVCF-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-(furan-3-ylmethyl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-(furan-3-ylmethyl)-5-(isopropylcarbamoyl)pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide
• 别名: N-{(3R,5S)-1-(3-furylmethyl)-5-[(isopropylamino)carbonyl]pyrrolidin-3-yl}-5-hydroxypyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.708801
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6558898
• LogD (pH = 7.4): -0.020430643
• Log P: 5.80909E-4
• 摩尔折射率: 97.0696 cm^3
• 极化性: 37.113625 Å^3
• 极化表面积: 120.59 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: 7
• 质子供体: 3
• Log P: -0.75
• LOG S: -2.59
• 极化表面积: 120.59 Å^2
• 可自由旋转的化学键: 6