(2S,4S)-4-amino-1-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 848864
• Molecular Formular: C15H22N4O4
• Molecular Mass: 322.35958
• Monoisotopic Mass: 322.1641052
• SMILES: N1(C(=O)c2c(nc(cc2)OC)OC)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(nc1OC)OC)N
• InChI: InChI=1S/C15H22N4O4/c1-4-17-13(20)11-7-9(16)8-19(11)15(21)10-5-6-12(22-2)18-14(10)23-3/h5-6,9,11H,4,7-8,16H2,1-3H3,(H,17,20)/t9-,11-/m0/s1
• InChIKey: JSWRUKDJMHQELU-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-(2,6-dimethoxypyridine-3-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-1-[(2,6-dimethoxypyridin-3-yl)carbonyl]-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.634105
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3978064
• LogD (pH = 7.4): -2.19574
• Log P: -0.4581626
• Molar Refractivity: 84.1401 cm^3
• Polarizability: 32.28337 Å^3
• Polar Surface Area: 106.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.34
• LOG S: -2.57
• Polar Surface Area: 106.78 Å^2
• Rotatable Bonds: 5