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

• ChemBase ID: 690992
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)[C@@H](N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)NCc1c(C)ncc2c1CCNC2)N)C
• InChI: InChI=1S/C16H26N4O/c1-4-10(2)15(17)16(21)20-9-14-11(3)19-8-12-7-18-6-5-13(12)14/h8,10,15,18H,4-7,9,17H2,1-3H3,(H,20,21)/t10-,15-/m0/s1
• InChIKey: FPUXTZFOFKBLRP-BONVTDFDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.363258
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.341153
• LogD (pH = 7.4): -2.2238665
• Log P: 0.40649423
• Molar Refractivity: 84.4176 cm^3
• Polarizability: 33.055626 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.05
• LOG S: -1.28
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5