[(2S,4R)-4-(dimethylamino)-1-[(6-methoxypyridin-3-yl)methyl]pyrrolidin-2-yl]methanol

• ChemBase ID: 856728
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)Cc1cnc(cc1)OC
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1ccc(nc1)OC)N(C)C
• InChI: InChI=1S/C14H23N3O2/c1-16(2)12-6-13(10-18)17(9-12)8-11-4-5-14(19-3)15-7-11/h4-5,7,12-13,18H,6,8-10H2,1-3H3/t12-,13+/m1/s1
• InChIKey: MCGOQIXKTWKYOW-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-4-(dimethylamino)-1-[(6-methoxypyridin-3-yl)methyl]pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-4-(dimethylamino)-1-[(6-methoxypyridin-3-yl)methyl]pyrrolidin-2-yl]methanol
• Synonyms: {(2S,4R)-4-(dimethylamino)-1-[(6-methoxypyridin-3-yl)methyl]pyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.109132
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8595932
• LogD (pH = 7.4): -1.3202523
• Log P: 0.47026786
• Molar Refractivity: 75.7687 cm^3
• Polarizability: 29.622536 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.83
• LOG S: -0.84
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 5