5-tert-butyl-4-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}furan-2-carboxamide

• ChemBase ID: 584510
• Molecular Formular: C22H35N3O2
• Molecular Mass: 373.5322
• Monoisotopic Mass: 373.27292738
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: NC(=O)c1cc(c(o1)C(C)(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H35N3O2/c1-22(2,3)20-17(9-19(27-20)21(23)26)13-24-10-16-7-8-18(14-24)25(12-16)11-15-5-4-6-15/h9,15-16,18H,4-8,10-14H2,1-3H3,(H2,23,26)/t16-,18+/m0/s1
• InChIKey: FOEKWXQXXYPQBV-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: 5-tert-butyl-4-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}furan-2-carboxamide
• Synonyms: 5-tert-butyl-4-{[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0341022
• LogD (pH = 7.4): 1.2893116
• Log P: 2.9329386
• Molar Refractivity: 109.0279 cm^3
• Polarizability: 42.122746 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -4.41
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 6