(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-(6-methoxypyridin-3-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 550840
• Molecular Formular: C14H22N4O3
• Molecular Mass: 294.34948
• Monoisotopic Mass: 294.16919058
• SMILES: N1(C(=O)Nc2cnc(cc2)OC)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Nc1ccc(nc1)OC)N(C)C
• InChI: InChI=1S/C14H22N4O3/c1-17(2)11-6-12(9-19)18(8-11)14(20)16-10-4-5-13(21-3)15-7-10/h4-5,7,11-12,19H,6,8-9H2,1-3H3,(H,16,20)/t11-,12+/m1/s1
• InChIKey: AHNUYRDYCAHIRU-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-(6-methoxypyridin-3-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-(6-methoxypyridin-3-yl)pyrrolidine-1-carboxamide
• Synonyms: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-(6-methoxypyridin-3-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.402551
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9933014
• LogD (pH = 7.4): -1.2415515
• Log P: -0.119611934
• Molar Refractivity: 80.5591 cm^3
• Polarizability: 30.469826 Å^3
• Polar Surface Area: 77.93 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: -0.75
• LOG S: -2.02
• Polar Surface Area: 77.93 Å^2
• Rotatable Bonds: 4