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

• ChemBase ID: 572999
• Molecular Formular: C13H20ClN3O
• Molecular Mass: 269.7704
• Monoisotopic Mass: 269.12948996
• SMILES: N1(Cc2c(Cl)cncc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1ccncc1Cl)N(C)C
• InChI: InChI=1S/C13H20ClN3O/c1-16(2)11-5-12(9-18)17(8-11)7-10-3-4-15-6-13(10)14/h3-4,6,11-12,18H,5,7-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: KFYAIQQOSRTUMD-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.109131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6483374
• LogD (pH = 7.4): -1.118758
• Log P: 0.6375263
• Molar Refractivity: 73.7968 cm^3
• Polarizability: 28.988958 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -1.08
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4