(2S)-2,6-diamino-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]hexan-1-one

• ChemBase ID: 601152
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c12c(noc2CCN(C1)C(=O)[C@@H](N)CCCCN)c1c2c(ccc1)cccc2
• Canonical SMILES: NCCCC[C@@H](C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2)N
• InChI: InChI=1S/C22H26N4O2/c23-12-4-3-10-19(24)22(27)26-13-11-20-18(14-26)21(25-28-20)17-9-5-7-15-6-1-2-8-16(15)17/h1-2,5-9,19H,3-4,10-14,23-24H2/t19-/m0/s1
• InChIKey: IEMAZXBSTJYARM-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-diamino-1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]hexan-1-one
• IUPAC Traditional name: (2S)-2,6-diamino-1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]hexan-1-one
• Synonyms: (5S)-6-[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-6-oxohexane-1,5-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9306934
• LogD (pH = 7.4): -1.8981671
• Log P: 1.7725567
• Molar Refractivity: 109.9916 cm^3
• Polarizability: 44.92549 Å^3
• Polar Surface Area: 98.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.61
• LOG S: -3.33
• Polar Surface Area: 98.38 Å^2
• Rotatable Bonds: 6