N-[(3R,5S)-5-(diethylcarbamoyl)-1-(3-hydroxypropanoyl)pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide

• ChemBase编号: 569494
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2ncc(nc2)C)C1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ncc(nc1)C
• InChI: InChI=1S/C18H27N5O4/c1-4-22(5-2)18(27)15-8-13(11-23(15)16(25)6-7-24)21-17(26)14-10-19-12(3)9-20-14/h9-10,13,15,24H,4-8,11H2,1-3H3,(H,21,26)/t13-,15+/m1/s1
• InChIKey: VVFJKHORGTUAIE-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(3-hydroxypropanoyl)pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(3-hydroxypropanoyl)pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide
• 别名: N-[(3R,5S)-5-[(diethylamino)carbonyl]-1-(3-hydroxypropanoyl)pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.957351
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2130933
• LogD (pH = 7.4): -2.2130919
• Log P: -2.2130919
• 摩尔折射率: 98.14 cm^3
• 极化性: 37.65292 Å^3
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.25
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 7