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

• ChemBase ID: 864042
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: N1(c2nc(C#N)ccc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1cccc(n1)C#N)C
• InChI: InChI=1S/C15H22N4O2/c1-18(5-6-20)8-12-9-19(10-13(12)11-21)15-4-2-3-14(7-16)17-15/h2-4,12-13,20-21H,5-6,8-11H2,1H3/t12-,13-/m1/s1
• InChIKey: FJKKVFNGNZNJCL-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
• IUPAC Traditional name: 6-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
• Synonyms: 6-[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.195683
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1829183
• LogD (pH = 7.4): -1.6371691
• Log P: 0.06416515
• Molar Refractivity: 82.1559 cm^3
• Polarizability: 31.027815 Å^3
• Polar Surface Area: 83.62 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: -0.78
• LOG S: 0.09
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 6