(2S,4R)-4-amino-1-(6-aminopyridine-3-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 666369
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)c1cnc(cc1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(nc1)N)N)CC
• InChI: InChI=1S/C15H23N5O2/c1-3-19(4-2)15(22)12-7-11(16)9-20(12)14(21)10-5-6-13(17)18-8-10/h5-6,8,11-12H,3-4,7,9,16H2,1-2H3,(H2,17,18)/t11-,12+/m1/s1
• InChIKey: FBWQSWILLMHYJU-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(6-aminopyridine-3-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(6-aminopyridine-3-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(6-aminopyridin-3-yl)carbonyl]-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.393942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1085153
• LogD (pH = 7.4): -2.7262022
• Log P: -0.9857195
• 摩尔折射率: 85.2459 cm^3
• 极化性: 32.008804 Å^3
• 极化表面积: 105.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.13
• LOG S: -1.77
• 极化表面积: 105.55 Å^2
• 可自由旋转的化学键: 4