5-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase ID: 661659
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C17H25N3O4/c1-12-6-16(22)15(7-18-12)17(23)20-9-13(14(10-20)11-21)8-19-2-4-24-5-3-19/h6-7,13-14,21H,2-5,8-11H2,1H3,(H,18,22)/t13-,14-/m1/s1
• InChIKey: UUVLSIPSKWAHSX-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.123382
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4829535
• LogD (pH = 7.4): -1.5101023
• Log P: -1.4607776
• Molar Refractivity: 92.0707 cm^3
• Polarizability: 34.670467 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.73
• LOG S: -0.62
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 4