2-(2H-1,3-benzodioxol-5-yl)-4-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]pyrrolidin-3-yl}pyridine

• ChemBase ID: 413942
• Molecular Formular: C23H22N2O3
• Molecular Mass: 374.43238
• Monoisotopic Mass: 374.16304257
• SMILES: c1(c2cc3c(OCO3)cc2)cc(C2CN(CC2)C/C=C/c2occc2)ccn1
• Canonical SMILES: c1cc(cc(n1)c1ccc2c(c1)OCO2)C1CCN(C1)C/C=C/c1ccco1
• InChI: InChI=1S/C23H22N2O3/c1(3-20-4-2-12-26-20)10-25-11-8-19(15-25)17-7-9-24-21(13-17)18-5-6-22-23(14-18)28-16-27-22/h1-7,9,12-14,19H,8,10-11,15-16H2/b3-1+
• InChIKey: QQWYCLGKHVBKAS-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-4-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]pyrrolidin-3-yl}pyridine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-4-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]pyrrolidin-3-yl}pyridine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-4-{1-[(2E)-3-(2-furyl)prop-2-en-1-yl]pyrrolidin-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1309692
• LogD (pH = 7.4): 2.9304342
• Log P: 3.928016
• Molar Refractivity: 107.792 cm^3
• Polarizability: 42.75966 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.0
• LOG S: -4.34
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 5