5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 699803
• Molecular Formular: C16H25N3O4
• Molecular Mass: 323.3874
• Monoisotopic Mass: 323.1845063
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C16H25N3O4/c1-18(5-6-23-2)8-13-9-19(10-14(13)11-20)16(22)12-3-4-15(21)17-7-12/h3-4,7,13-14,20H,5-6,8-11H2,1-2H3,(H,17,21)/t13-,14-/m1/s1
• InChIKey: ZTWDHZRXRCNKRF-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrrolidinyl)carbonyl]-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.596806
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.0683985
• LogD (pH = 7.4): -3.446921
• Log P: -2.0234601
• Molar Refractivity: 88.5744 cm^3
• Polarizability: 33.55453 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -3.34
• LOG S: -0.02
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 7