(2S)-3-hydroxy-2-(methylamino)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase ID: 686500
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: C(=O)(N1CCN(c2c(C)cccc2)CCC1)[C@@H](NC)CO
• Canonical SMILES: OC[C@@H](C(=O)N1CCCN(CC1)c1ccccc1C)NC
• InChI: InChI=1S/C16H25N3O2/c1-13-6-3-4-7-15(13)18-8-5-9-19(11-10-18)16(21)14(12-20)17-2/h3-4,6-7,14,17,20H,5,8-12H2,1-2H3/t14-/m0/s1
• InChIKey: WNJOSFBWFLEGSE-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-hydroxy-2-(methylamino)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC Traditional name: (2S)-3-hydroxy-2-(methylamino)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
• Synonyms: (2S)-2-(methylamino)-3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxo-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.910843
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0673077
• LogD (pH = 7.4): -0.232613
• Log P: 0.7589896
• Molar Refractivity: 84.8864 cm^3
• Polarizability: 32.431904 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.46
• LOG S: -2.57
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4