[(2S,4R)-4-(dimethylamino)-1-(2-ethoxypyridine-3-carbonyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 579574
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: N1(C(=O)c2c(nccc2)OCC)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: CCOc1ncccc1C(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• InChI: InChI=1S/C15H23N3O3/c1-4-21-14-13(6-5-7-16-14)15(20)18-9-11(17(2)3)8-12(18)10-19/h5-7,11-12,19H,4,8-10H2,1-3H3/t11-,12+/m1/s1
• InChIKey: JOSWDZPLGRFIJI-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-4-(dimethylamino)-1-(2-ethoxypyridine-3-carbonyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-4-(dimethylamino)-1-(2-ethoxypyridine-3-carbonyl)pyrrolidin-2-yl]methanol
• Synonyms: {(2S,4R)-4-(dimethylamino)-1-[(2-ethoxypyridin-3-yl)carbonyl]pyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.090989
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.691132
• LogD (pH = 7.4): -0.9396998
• Log P: 0.18367147
• Molar Refractivity: 80.8464 cm^3
• Polarizability: 30.957756 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.1
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5