(3R,4S)-4-{4-[(6-methoxypyridin-3-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase ID: 507302
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2cnc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cn1)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C16H25N3O3/c1-21-16-4-3-13(9-17-16)10-18-5-2-6-19(8-7-18)14-11-22-12-15(14)20/h3-4,9,14-15,20H,2,5-8,10-12H2,1H3/t14-,15-/m0/s1
• InChIKey: XZRBNQZOQIOTNS-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-{4-[(6-methoxypyridin-3-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-{4-[(6-methoxypyridin-3-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• Synonyms: (3R*,4S*)-4-{4-[(6-methoxypyridin-3-yl)methyl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744353
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6240764
• LogD (pH = 7.4): -0.8378688
• Log P: 0.25176743
• Molar Refractivity: 84.8432 cm^3
• Polarizability: 33.27737 Å^3
• Polar Surface Area: 58.06 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: 0.78
• LOG S: -1.1
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 4