methyl (2S,4R)-4-(dimethylamino)-1-(2-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate

• ChemBase ID: 482355
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: N1(C(=O)c2c(nccc2)C)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccnc1C)N(C)C
• InChI: InChI=1S/C15H21N3O3/c1-10-12(6-5-7-16-10)14(19)18-9-11(17(2)3)8-13(18)15(20)21-4/h5-7,11,13H,8-9H2,1-4H3/t11-,13+/m1/s1
• InChIKey: ZVMIOWONVORDHE-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(dimethylamino)-1-(2-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(dimethylamino)-1-(2-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-(dimethylamino)-1-[(2-methylpyridin-3-yl)carbonyl]pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.6444376
• LogD (pH = 7.4): -0.82768935
• Log P: -0.012383976
• Molar Refractivity: 78.5491 cm^3
• Polarizability: 30.350885 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.75
• LOG S: -1.97
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4