1-{[5-(2,3-dichlorophenyl)furan-2-yl]methyl}-3-(hydroxymethyl)pyrrolidin-3-ol

• ChemBase ID: 580675
• Molecular Formular: C16H17Cl2NO3
• Molecular Mass: 342.21708
• Monoisotopic Mass: 341.05854877
• SMILES: c1(c2c(c(Cl)ccc2)Cl)oc(cc1)CN1CC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(C1)Cc1ccc(o1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C16H17Cl2NO3/c17-13-3-1-2-12(15(13)18)14-5-4-11(22-14)8-19-7-6-16(21,9-19)10-20/h1-5,20-21H,6-10H2
• InChIKey: CPZLQSFJJCIUIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(2,3-dichlorophenyl)furan-2-yl]methyl}-3-(hydroxymethyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-{[5-(2,3-dichlorophenyl)furan-2-yl]methyl}-3-(hydroxymethyl)pyrrolidin-3-ol
• Synonyms: 1-{[5-(2,3-dichlorophenyl)-2-furyl]methyl}-3-(hydroxymethyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.542167
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5139289
• LogD (pH = 7.4): 1.2549189
• Log P: 2.2419717
• Molar Refractivity: 86.6557 cm^3
• Polarizability: 35.019928 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -2.52
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4