[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[6-(hydroxymethyl)pyridine-2-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 570374
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: N1(C(=O)c2nc(CO)ccc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc(n1)CO)C
• InChI: InChI=1S/C16H25N3O3/c1-3-18(2)7-12-8-19(9-13(12)10-20)16(22)15-6-4-5-14(11-21)17-15/h4-6,12-13,20-21H,3,7-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: UCAJEIZSBXZRHL-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[6-(hydroxymethyl)pyridine-2-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[6-(hydroxymethyl)pyridine-2-carbonyl]pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-{[6-(hydroxymethyl)-2-pyridinyl]carbonyl}-3-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.118353
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.215148
• LogD (pH = 7.4): -2.9139295
• Log P: -0.8354079
• Molar Refractivity: 85.314 cm^3
• Polarizability: 32.732597 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.14
• LOG S: -0.92
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 6