[(3R,4R)-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 824498
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1cc(c(OC(C)C)cc1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc(c(c1)CO)OC(C)C
• InChI: InChI=1S/C21H34N2O3/c1-16(2)26-21-6-5-17(9-18(21)14-24)10-23-12-19(20(13-23)15-25)11-22-7-3-4-8-22/h5-6,9,16,19-20,24-25H,3-4,7-8,10-15H2,1-2H3/t19-,20-/m1/s1
• InChIKey: YNSLKJDCNQTNAA-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-{[3-(hydroxymethyl)-4-isopropoxyphenyl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[3-(hydroxymethyl)-4-isopropoxybenzyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.600075
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9782987
• LogD (pH = 7.4): -1.6545104
• Log P: 1.2230479
• Molar Refractivity: 106.459 cm^3
• Polarizability: 41.453163 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.02
• LOG S: -1.71
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 8