[(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 499572
• Molecular Formular: C17H25ClN2O
• Molecular Mass: 308.8462
• Monoisotopic Mass: 308.16554111
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H25ClN2O/c18-17-5-3-14(4-6-17)9-20-11-15(16(12-20)13-21)10-19-7-1-2-8-19/h3-6,15-16,21H,1-2,7-13H2/t15-,16-/m1/s1
• InChIKey: MJEXDGFIMWSGKR-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[(4-chlorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-(4-chlorobenzyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9115372
• LogD (pH = 7.4): -0.7707196
• Log P: 1.9787306
• Molar Refractivity: 88.8173 cm^3
• Polarizability: 34.657665 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -2.15
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5