(2S,4R)-4-amino-1-[2-(dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 847289
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)Cc1nc(sc1C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cc1nc(sc1C)C)N)CC
• InChI: InChI=1S/C16H26N4O2S/c1-5-19(6-2)16(22)14-7-12(17)9-20(14)15(21)8-13-10(3)23-11(4)18-13/h12,14H,5-9,17H2,1-4H3/t12-,14+/m1/s1
• InChIKey: UFIYERPZRYSWCP-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[2-(dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[2-(dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 19.40669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6847057
• LogD (pH = 7.4): -1.4778231
• Log P: 0.26015535
• 摩尔折射率: 90.7737 cm^3
• 极化性: 35.13331 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.0
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5