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

• ChemBase编号: 519605
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)Cc1onc(c1)C)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cc1onc(c1)C)CC
• InChI: InChI=1S/C16H26N4O3/c1-5-20(6-2)16(22)14-8-12(10-19(14)4)17-15(21)9-13-7-11(3)18-23-13/h7,12,14H,5-6,8-10H2,1-4H3,(H,17,21)/t12-,14+/m1/s1
• InChIKey: YROGOLPDGYRFRG-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.075352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0191712
• LogD (pH = 7.4): -0.6807826
• Log P: -0.5455443
• 摩尔折射率: 87.5239 cm^3
• 极化性: 33.428158 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -2.03
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6