(2S,4S)-4-amino-N-methyl-1-(2-methyl-1,8-naphthyridine-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 647239
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: N1(C(=O)c2c(nc3c(c2)cccn3)C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: Cc1nc2ncccc2cc1C(=O)N1C[C@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C16H19N5O2/c1-9-12(6-10-4-3-5-19-14(10)20-9)16(23)21-8-11(17)7-13(21)15(22)18-2/h3-6,11,13H,7-8,17H2,1-2H3,(H,18,22)/t11-,13-/m0/s1
• InChIKey: QHPNTWPBYUWJQX-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-methyl-1-(2-methyl-1,8-naphthyridine-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-methyl-1-(2-methyl-1,8-naphthyridine-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-methyl-1-[(2-methyl-1,8-naphthyridin-3-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.136549
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.014158
• LogD (pH = 7.4): -2.8120916
• Log P: -1.0745137
• Molar Refractivity: 85.9237 cm^3
• Polarizability: 33.040836 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.85
• LOG S: -1.22
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 2