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

• ChemBase ID: 413121
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: c1(ncc(s1)CN1CCN([C@@H]2[C@@H](O)COC2)CCC1)c1ccccc1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C19H25N3O2S/c23-18-14-24-13-17(18)22-8-4-7-21(9-10-22)12-16-11-20-19(25-16)15-5-2-1-3-6-15/h1-3,5-6,11,17-18,23H,4,7-10,12-14H2/t17-,18-/m0/s1
• InChIKey: ONBNYIUTRLQYQP-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.74433
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0055782
• LogD (pH = 7.4): 0.777602
• Log P: 1.848656
• Molar Refractivity: 110.3175 cm^3
• Polarizability: 39.69901 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -3.12
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 4