(1S,5R)-6-(cyclobutylmethyl)-3-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 742016
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ncc(c(c1)O)OC)CC1CCC1
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H27N3O3/c1-25-18-8-20-15(7-17(18)23)11-21-10-14-5-6-16(12-21)22(19(14)24)9-13-3-2-4-13/h7-8,13-14,16H,2-6,9-12H2,1H3,(H,20,23)/t14-,16+/m0/s1
• InChIKey: KLHILPOIVJKUIE-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.7276012
• LogD (pH = 7.4): 1.2800823
• Log P: 1.3000212
• Molar Refractivity: 94.4534 cm^3
• Polarizability: 37.0504 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.415515
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: -0.34
• LOG S: -2.74
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5