3-[(dimethylamino)methyl]-1-(2-methoxypyridine-4-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 383524
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: N1(C(=O)c2cc(ncc2)OC)CC(CC1)(CN(C)C)O
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C14H21N3O3/c1-16(2)9-14(19)5-7-17(10-14)13(18)11-4-6-15-12(8-11)20-3/h4,6,8,19H,5,7,9-10H2,1-3H3
• InChIKey: YFLRZZOCXKJLHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-(2-methoxypyridine-4-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-(2-methoxypyridine-4-carbonyl)pyrrolidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-(2-methoxyisonicotinoyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982716
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5051758
• LogD (pH = 7.4): -1.9072392
• Log P: -0.30913484
• Molar Refractivity: 76.3172 cm^3
• Polarizability: 29.120472 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.62
• LOG S: -2.02
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4