(3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol

• ChemBase ID: 489726
• Molecular Formular: C13H21N3O2S
• Molecular Mass: 283.38974
• Monoisotopic Mass: 283.13544793
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2nccs2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1nccs1
• InChI: InChI=1S/C13H21N3O2S/c17-12-10-18-9-11(12)16-4-1-3-15(5-6-16)8-13-14-2-7-19-13/h2,7,11-12,17H,1,3-6,8-10H2/t11-,12-/m0/s1
• InChIKey: JQVPOQNYGYNCAL-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol
• IUPAC Traditional name: (3R,4S)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]oxolan-3-ol
• Synonyms: (3R*,4S*)-4-[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]tetrahydrofuran-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7443285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.508355
• LogD (pH = 7.4): -0.7753863
• Log P: -0.23538719
• Molar Refractivity: 74.7588 cm^3
• Polarizability: 29.454512 Å^3
• Polar Surface Area: 48.83 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: 1.39
• LOG S: -1.45
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 3