2-(2H-1,3-benzodioxol-5-yl)-4-[1-(furan-2-ylmethyl)pyrrolidin-3-yl]pyridine

• ChemBase ID: 486725
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: N1(CC(c2cc(c3cc4c(OCO4)cc3)ncc2)CC1)Cc1occc1
• Canonical SMILES: c1cc(cc(n1)c1ccc2c(c1)OCO2)C1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C21H20N2O3/c1-2-18(24-9-1)13-23-8-6-17(12-23)15-5-7-22-19(10-15)16-3-4-20-21(11-16)26-14-25-20/h1-5,7,9-11,17H,6,8,12-14H2
• InChIKey: MJLQMEAUYOBOJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-4-[1-(furan-2-ylmethyl)pyrrolidin-3-yl]pyridine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-4-[1-(furan-2-ylmethyl)pyrrolidin-3-yl]pyridine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-4-[1-(2-furylmethyl)pyrrolidin-3-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.042684376
• LogD (pH = 7.4): 1.621878
• Log P: 3.3181002
• Molar Refractivity: 97.4734 cm^3
• Polarizability: 39.227524 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.99
• LOG S: -3.29
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4