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

• ChemBase ID: 790462
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: N1([C@@H]2[C@@H](O)COC2)CCN(Cc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C18H28N2O4/c21-9-10-24-16-4-1-3-15(11-16)12-19-5-2-6-20(8-7-19)17-13-23-14-18(17)22/h1,3-4,11,17-18,21-22H,2,5-10,12-14H2/t17-,18-/m0/s1
• InChIKey: BWTRCSQHZQTHHO-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.725716
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9132838
• LogD (pH = 7.4): -1.1482615
• Log P: 0.1848803
• Molar Refractivity: 92.9789 cm^3
• Polarizability: 36.63175 Å^3
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.62
• LOG S: -1.18
• Polar Surface Area: 65.4 Å^2
• Rotatable Bonds: 6