(3R,4S)-4-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol

• ChemBase ID: 759016
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2cocc2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1cocc1
• InChI: InChI=1S/C14H22N2O3/c17-14-11-19-10-13(14)16-4-1-3-15(5-6-16)8-12-2-7-18-9-12/h2,7,9,13-14,17H,1,3-6,8,10-11H2/t13-,14-/m0/s1
• InChIKey: NLJMXOORXNJHQL-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-[4-(furan-3-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol
• Synonyms: (3R*,4S*)-4-[4-(3-furylmethyl)-1,4-diazepan-1-yl]tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7279131
• LogD (pH = 7.4): -0.9374242
• Log P: 0.1728991
• Molar Refractivity: 72.7368 cm^3
• Polarizability: 28.523052 Å^3
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -0.85
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 3