(2S,4R)-N,N-diethyl-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-propanamidopyrrolidine-2-carboxamide

• ChemBase编号: 523283
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CC)C(=O)Cc1onc(c1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cc1onc(c1)C)NC(=O)CC)CC
• InChI: InChI=1S/C18H28N4O4/c1-5-16(23)19-13-9-15(18(25)21(6-2)7-3)22(11-13)17(24)10-14-8-12(4)20-26-14/h8,13,15H,5-7,9-11H2,1-4H3,(H,19,23)/t13-,15+/m1/s1
• InChIKey: LUNVPUAZJMILKL-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-propanamidopyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-propanamidopyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-[(3-methylisoxazol-5-yl)acetyl]-4-(propionylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.150417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61811906
• LogD (pH = 7.4): -0.61811423
• Log P: -0.6181142
• 摩尔折射率: 96.422 cm^3
• 极化性: 36.834473 Å^3
• 极化表面积: 95.75 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: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.44
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 7