(1S,5R)-6-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase ID: 444446
• Molecular Formular: C26H36N4O2
• Molecular Mass: 436.58964
• Monoisotopic Mass: 436.28382641
• SMILES: c1(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)nc(oc1)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1coc(n1)CN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H36N4O2/c1-25(2)13-21-14-26(3,18-25)19-30(21)24(31)22-17-32-23(27-22)16-29-11-9-28(10-12-29)15-20-7-5-4-6-8-20/h4-8,17,21H,9-16,18-19H2,1-3H3/t21-,26-/m1/s1
• InChIKey: VYRLWMZAFLQGQD-QFQXNSOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1S,5R)-6-{2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazole-4-carbonyl}-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• Synonyms: (1S*,5R*)-6-({2-[(4-benzyl-1-piperazinyl)methyl]-1,3-oxazol-4-yl}carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2720631
• LogD (pH = 7.4): 2.959422
• Log P: 3.3963447
• Molar Refractivity: 126.3746 cm^3
• Polarizability: 49.06931 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.78
• LOG S: -2.61
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 5