(2S,4S)-4-amino-1-(2-acetamido-1,3-thiazole-5-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 718278
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: N1(C(=O)c2sc(nc2)NC(=O)C)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cnc(s1)NC(=O)C)N)CC
• InChI: InChI=1S/C15H23N5O3S/c1-4-19(5-2)13(22)11-6-10(16)8-20(11)14(23)12-7-17-15(24-12)18-9(3)21/h7,10-11H,4-6,8,16H2,1-3H3,(H,17,18,21)/t10-,11-/m0/s1
• InChIKey: FVFQHKNQSOSIPC-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2-acetamido-1,3-thiazole-5-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2-acetamido-1,3-thiazole-5-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-{[2-(acetylamino)-1,3-thiazol-5-yl]carbonyl}-4-amino-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.714473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7598882
• LogD (pH = 7.4): -2.5574772
• Log P: -0.9516151
• 摩尔折射率: 91.7177 cm^3
• 极化性: 34.550556 Å^3
• 极化表面积: 108.63 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: 5
• 质子供体: 2
• Log P: -1.84
• LOG S: -1.52
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 5