(2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide

• ChemBase ID: 507683
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)[C@H]([C@H](O)C)N
• Canonical SMILES: C[C@H]([C@@H](C(=O)NCc1c(C)ncc2c1CCNC2)N)O
• InChI: InChI=1S/C14H22N4O2/c1-8-12(7-18-14(20)13(15)9(2)19)11-3-4-16-5-10(11)6-17-8/h6,9,13,16,19H,3-5,7,15H2,1-2H3,(H,18,20)/t9-,13+/m1/s1
• InChIKey: XXIAEYZNCQXFNE-RNCFNFMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide
• IUPAC Traditional name: (2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide
• Synonyms: N~1~-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-L-threoninamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.557182
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -6.912975
• LogD (pH = 7.4): -3.687038
• Log P: -1.5559046
• Molar Refractivity: 76.7835 cm^3
• Polarizability: 29.99895 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 100.27 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 4
• Log P: -1.76
• LOG S: 0.26