3-(2H-1,3-benzodioxol-5-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase ID: 837477
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N2O3/c22-19(9-7-14-6-8-17-18(12-14)24-13-23-17)21-11-3-5-16(21)15-4-1-2-10-20-15/h1-2,4,6,8,10,12,16H,3,5,7,9,11,13H2
• InChIKey: XOUHSGPSWJBWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one
• Synonyms: 2-{1-[3-(1,3-benzodioxol-5-yl)propanoyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5109591
• LogD (pH = 7.4): 2.5250492
• Log P: 2.525232
• Molar Refractivity: 88.5689 cm^3
• Polarizability: 34.855038 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.33
• LOG S: -2.25
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4