(2S,4R)-4-amino-N,N-diethyl-1-(oxane-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 850223
• Molecular Formular: C15H27N3O3
• Molecular Mass: 297.39318
• Monoisotopic Mass: 297.20524174
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)C1CCOCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C1CCOCC1)N)CC
• InChI: InChI=1S/C15H27N3O3/c1-3-17(4-2)15(20)13-9-12(16)10-18(13)14(19)11-5-7-21-8-6-11/h11-13H,3-10,16H2,1-2H3/t12-,13+/m1/s1
• InChIKey: KNBNRQRYTIRWKT-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N,N-diethyl-1-(oxane-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N,N-diethyl-1-(oxane-4-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N,N-diethyl-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.40677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9064581
• LogD (pH = 7.4): -2.7046611
• Log P: -0.96674734
• Molar Refractivity: 80.4691 cm^3
• Polarizability: 31.562395 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.92
• LOG S: -1.89
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4