(2S,4R)-4-amino-N-ethyl-1-(2-methoxypyridine-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 858785
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: N1(C(=O)c2cc(ncc2)OC)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccnc(c1)OC)N
• InChI: InChI=1S/C14H20N4O3/c1-3-16-13(19)11-7-10(15)8-18(11)14(20)9-4-5-17-12(6-9)21-2/h4-6,10-11H,3,7-8,15H2,1-2H3,(H,16,19)/t10-,11+/m1/s1
• InChIKey: SHGHUCGTHGMGNB-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-(2-methoxypyridine-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-(2-methoxypyridine-4-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-(2-methoxyisonicotinoyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.857393
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8346136
• LogD (pH = 7.4): -2.632527
• Log P: -0.89494884
• Molar Refractivity: 77.3634 cm^3
• Polarizability: 29.73115 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.23
• LOG S: -1.59
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 4