1-[(4,8-dimethoxynaphthalen-1-yl)methyl]-3-(hydroxymethyl)pyrrolidin-3-ol

• ChemBase ID: 336870
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: c1(c2c(c(cc1)OC)cccc2OC)CN1CC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(C1)Cc1ccc(c2c1c(OC)ccc2)OC
• InChI: InChI=1S/C18H23NO4/c1-22-15-7-6-13(10-19-9-8-18(21,11-19)12-20)17-14(15)4-3-5-16(17)23-2/h3-7,20-21H,8-12H2,1-2H3
• InChIKey: CSOVUGBGRREVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4,8-dimethoxynaphthalen-1-yl)methyl]-3-(hydroxymethyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-[(4,8-dimethoxynaphthalen-1-yl)methyl]-3-(hydroxymethyl)pyrrolidin-3-ol
• Synonyms: 1-[(4,8-dimethoxy-1-naphthyl)methyl]-3-(hydroxymethyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.542302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8350419
• LogD (pH = 7.4): -0.093106374
• Log P: 1.0805434
• Molar Refractivity: 89.0181 cm^3
• Polarizability: 35.95456 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.21
• LOG S: -1.54
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 5