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

• ChemBase ID: 351860
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: N1(C(=O)c2cc(=O)n(cc2)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C17H25N3O4/c1-18-3-2-13(8-16(18)22)17(23)20-10-14(15(11-20)12-21)9-19-4-6-24-7-5-19/h2-3,8,14-15,21H,4-7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: QNYVNTOFLMYFLV-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.56
• LOG S: -0.77
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): -3.530979
• LogD (pH = 7.4): -2.0530813
• Log P: -1.8482533
• Molar Refractivity: 91.5021 cm^3
• Polarizability: 34.670467 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.417323
• H Acceptors: 5