3-{[(2S,5R)-5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]methyl}quinoline

• ChemBase ID: 454030
• Molecular Formular: C19H24N2O
• Molecular Mass: 296.40666
• Monoisotopic Mass: 296.1888634
• SMILES: n1c2c(cc(c1)C[C@H]1O[C@@H](CN3CCCC3)CC1)cccc2
• Canonical SMILES: C1CCN(C1)C[C@H]1CC[C@H](O1)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C19H24N2O/c1-2-6-19-16(5-1)11-15(13-20-19)12-17-7-8-18(22-17)14-21-9-3-4-10-21/h1-2,5-6,11,13,17-18H,3-4,7-10,12,14H2/t17-,18+/m0/s1
• InChIKey: XHSFJPYWNYRCDM-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S,5R)-5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]methyl}quinoline
• IUPAC Traditional name: 3-{[(2S,5R)-5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]methyl}quinoline
• Synonyms: 3-{[(2S*,5R*)-5-(pyrrolidin-1-ylmethyl)tetrahydrofuran-2-yl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1474697
• LogD (pH = 7.4): 1.3226058
• Log P: 3.245112
• Molar Refractivity: 88.7429 cm^3
• Polarizability: 36.102192 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -2.63
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4