5-({4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline

• ChemBase ID: 693019
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(C(=O)N2C[C@@H]3N[C@H](C2)CC3)nc(oc1)COc1c2c(cncc2)ccc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C20H20N4O3/c25-20(24-9-14-4-5-15(10-24)22-14)17-11-27-19(23-17)12-26-18-3-1-2-13-8-21-7-6-16(13)18/h1-3,6-8,11,14-15,22H,4-5,9-10,12H2/t14-,15+
• InChIKey: ZZWFGXCOSNFWDS-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline
• IUPAC Traditional name: 5-({4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline
• Synonyms: 5-({4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-ylcarbonyl]-1,3-oxazol-2-yl}methoxy)isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2482474
• LogD (pH = 7.4): -1.3562804
• Log P: 1.0001558
• Molar Refractivity: 97.6001 cm^3
• Polarizability: 38.98656 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.79
• LOG S: -2.49
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 4