(2S,4S)-N,N-diethyl-4-(3-hydroxypropanamido)-1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 317539
• 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](C1)NC(=O)CCO)C(=O)c1ncc(nc1)C
• Canonical SMILES: OCCC(=O)N[C@H]1C[C@H](N(C1)C(=O)c1ncc(nc1)C)C(=O)N(CC)CC
• InChI: InChI=1S/C18H27N5O4/c1-4-22(5-2)18(27)15-8-13(21-16(25)6-7-24)11-23(15)17(26)14-10-19-12(3)9-20-14/h9-10,13,15,24H,4-8,11H2,1-3H3,(H,21,25)/t13-,15-/m0/s1
• InChIKey: GPDYJQWSCKFOPG-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-4-(3-hydroxypropanamido)-1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-4-(3-hydroxypropanamido)-1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-4-[(3-hydroxypropanoyl)amino]-1-[(5-methylpyrazin-2-yl)carbonyl]-L-prolinamide

理论计算性质

Provided by Chembridge

• LOG S: -0.85
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: -2.82

JChem

• 摩尔折射率: 98.14 cm^3
• 极化性: 37.65272 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
• Acid pKa: 14.964759
• 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