(2S,4S)-4-amino-N,N-diethyl-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 581224
• 分子式: C17H22N4O2S2
• 平均质量: 378.51218
• 单一同位素质量: 378.11841796
• SMILES: N1(C(=O)c2nc(sc2)c2sccc2)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1csc(n1)c1cccs1)N)CC
• InChI: InChI=1S/C17H22N4O2S2/c1-3-20(4-2)17(23)13-8-11(18)9-21(13)16(22)12-10-25-15(19-12)14-6-5-7-24-14/h5-7,10-11,13H,3-4,8-9,18H2,1-2H3/t11-,13-/m0/s1
• InChIKey: KHPVJGSHINRAAC-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.391848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6266519
• LogD (pH = 7.4): -0.42456475
• Log P: 1.3129827
• 摩尔折射率: 109.2168 cm^3
• 极化性: 38.528934 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: 0.25
• LOG S: -3.48
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 5