(2S,4R)-4-amino-N,N-diethyl-1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 556314
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)c1sc(c2ncc[nH]2)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(s1)c1ncc[nH]1)N)CC
• InChI: InChI=1S/C17H23N5O2S/c1-3-21(4-2)16(23)12-9-11(18)10-22(12)17(24)14-6-5-13(25-14)15-19-7-8-20-15/h5-8,11-12H,3-4,9-10,18H2,1-2H3,(H,19,20)/t11-,12+/m1/s1
• InChIKey: UQJKACYUSRXXHO-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N,N-diethyl-1-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.751371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9666214
• LogD (pH = 7.4): -1.4614947
• Log P: 0.282309
• 摩尔折射率: 107.1193 cm^3
• 极化性: 37.536118 Å^3
• 极化表面积: 95.32 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: 2
• Log P: -0.2
• LOG S: -2.98
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5