(2S,3R)-2-[({4-[2-(dimethylamino)ethoxy]phenyl}methyl)amino]-3-hydroxybutanamide

• ChemBase ID: 783009
• Molecular Formular: C15H25N3O3
• Molecular Mass: 295.3773
• Monoisotopic Mass: 295.18959168
• SMILES: [C@@H](NCc1ccc(cc1)OCCN(C)C)(C(=O)N)[C@H](O)C
• Canonical SMILES: CN(CCOc1ccc(cc1)CN[C@H](C(=O)N)[C@H](O)C)C
• InChI: InChI=1S/C15H25N3O3/c1-11(19)14(15(16)20)17-10-12-4-6-13(7-5-12)21-9-8-18(2)3/h4-7,11,14,17,19H,8-10H2,1-3H3,(H2,16,20)/t11-,14+/m1/s1
• InChIKey: WWKMBGKYJCWWML-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-[({4-[2-(dimethylamino)ethoxy]phenyl}methyl)amino]-3-hydroxybutanamide
• IUPAC Traditional name: (2S,3R)-2-[({4-[2-(dimethylamino)ethoxy]phenyl}methyl)amino]-3-hydroxybutanamide
• Synonyms: N~2~-{4-[2-(dimethylamino)ethoxy]benzyl}-L-threoninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.654019
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.3453293
• LogD (pH = 7.4): -1.9469432
• Log P: 0.0020378972
• Molar Refractivity: 82.1515 cm^3
• Polarizability: 32.457275 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.1
• LOG S: -2.58
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 9