1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase ID: 452311
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: C1(c2c(C)cccc2)(CN(Cc2cc3c(c(c2)OC)OCO3)CC1)O
• Canonical SMILES: COc1cc(CN2CCC(C2)(O)c2ccccc2C)cc2c1OCO2
• InChI: InChI=1S/C20H23NO4/c1-14-5-3-4-6-16(14)20(22)7-8-21(12-20)11-15-9-17(23-2)19-18(10-15)24-13-25-19/h3-6,9-10,22H,7-8,11-13H2,1-2H3
• InChIKey: DKAMILIJGCZFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• Synonyms: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.67962
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.044075336
• LogD (pH = 7.4): 1.812925
• Log P: 2.7999678
• Molar Refractivity: 95.2331 cm^3
• Polarizability: 37.28503 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -3.15
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4