(2S,4R)-N,N-diethyl-1-(2-methylpropanoyl)-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 431738
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)Cc1sccc1)C(=O)C(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C(C)C)NC(=O)Cc1cccs1)CC
• InChI: InChI=1S/C19H29N3O3S/c1-5-21(6-2)19(25)16-10-14(12-22(16)18(24)13(3)4)20-17(23)11-15-8-7-9-26-15/h7-9,13-14,16H,5-6,10-12H2,1-4H3,(H,20,23)/t14-,16+/m1/s1
• InChIKey: JBBCWHQFBNGDIZ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-(2-methylpropanoyl)-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-(2-methylpropanoyl)-4-[2-(thiophen-2-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-isobutyryl-4-[(2-thienylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.50786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4218367
• LogD (pH = 7.4): 1.4218369
• Log P: 1.4218369
• 摩尔折射率: 101.9754 cm^3
• 极化性: 39.538216 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.54
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7