(3R,4S)-4-{4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase ID: 338365
• Molecular Formular: C14H21ClN2O3
• Molecular Mass: 300.78114
• Monoisotopic Mass: 300.12407022
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2oc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(o1)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C14H21ClN2O3/c15-14-3-2-11(20-14)8-16-4-1-5-17(7-6-16)12-9-19-10-13(12)18/h2-3,12-13,18H,1,4-10H2/t12-,13-/m0/s1
• InChIKey: NGYGQVBEKPUALH-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-{4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-{4-[(5-chlorofuran-2-yl)methyl]-1,4-diazepan-1-yl}oxolan-3-ol
• Synonyms: (3R*,4S*)-4-{4-[(5-chloro-2-furyl)methyl]-1,4-diazepan-1-yl}tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Log P: 0.41195557
• Molar Refractivity: 77.4202 cm^3
• Polarizability: 30.511223 Å^3
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.744337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1740696
• LogD (pH = 7.4): -0.39204344

供应商提供(Chembridge)

• Log P: 1.58
• LOG S: -1.74
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1