(2S,4S)-4-amino-N,N-diethyl-1-(1,8-naphthyridine-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 615607
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)c1nc2ncccc2cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc2c(n1)nccc2)N)CC
• InChI: InChI=1S/C18H23N5O2/c1-3-22(4-2)18(25)15-10-13(19)11-23(15)17(24)14-8-7-12-6-5-9-20-16(12)21-14/h5-9,13,15H,3-4,10-11,19H2,1-2H3/t13-,15-/m0/s1
• InChIKey: XRLIVDMMABSMRR-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-(1,8-naphthyridine-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-(1,8-naphthyridine-2-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N,N-diethyl-1-(1,8-naphthyridin-2-ylcarbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.391865
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8223784
• LogD (pH = 7.4): -1.6202892
• Log P: 0.11725843
• Molar Refractivity: 95.3541 cm^3
• Polarizability: 36.798786 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.27
• LOG S: -1.92
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4