3-[(dimethylamino)methyl]-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase ID: 697859
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: C1(CN(Cc2cc(c(cc2)OC)COC)CC1)(CN(C)C)O
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C17H28N2O3/c1-18(2)12-17(20)7-8-19(13-17)10-14-5-6-16(22-4)15(9-14)11-21-3/h5-6,9,20H,7-8,10-13H2,1-4H3
• InChIKey: YQBUNEOVLGOPMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}pyrrolidin-3-ol
• Synonyms: 3-[(dimethylamino)methyl]-1-[4-methoxy-3-(methoxymethyl)benzyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.002669
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.822706
• LogD (pH = 7.4): -1.3104435
• Log P: 0.83326113
• Molar Refractivity: 89.3986 cm^3
• Polarizability: 34.886585 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -1.05
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7