3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 454285
• Molecular Formular: C18H29N3O4
• Molecular Mass: 351.44056
• Monoisotopic Mass: 351.21580642
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(n(c1=O)C)C)C
• InChI: InChI=1S/C18H29N3O4/c1-13-5-6-16(17(23)20(13)3)18(24)21-10-14(15(11-21)12-22)9-19(2)7-8-25-4/h5-6,14-15,22H,7-12H2,1-4H3/t14-,15-/m1/s1
• InChIKey: MCJSJAQMGIPRDH-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,6-dimethylpyridin-2-one
• Synonyms: 3-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-pyrrolidinyl)carbonyl]-1,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.490693
• LogD (pH = 7.4): -2.8691697
• Log P: -1.3224664
• Molar Refractivity: 99.3653 cm^3
• Polarizability: 37.223545 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.4
• LOG S: -1.02
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 7