1-(2,3-dihydro-1H-inden-2-yl)-4-{[1-(furan-2-ylmethyl)piperidin-4-yl]amino}pyrrolidin-2-one

• ChemBase ID: 781436
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C(=O)CC(C1)NC1CCN(Cc2occc2)CC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NC1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C23H29N3O2/c27-23-14-20(15-26(23)21-12-17-4-1-2-5-18(17)13-21)24-19-7-9-25(10-8-19)16-22-6-3-11-28-22/h1-6,11,19-21,24H,7-10,12-16H2
• InChIKey: IYMBQODMKFBIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[1-(furan-2-ylmethyl)piperidin-4-yl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[1-(furan-2-ylmethyl)piperidin-4-yl]amino}pyrrolidin-2-one
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[1-(2-furylmethyl)-4-piperidinyl]amino}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4067175
• LogD (pH = 7.4): -0.2082963
• Log P: 1.975085
• Molar Refractivity: 109.5962 cm^3
• Polarizability: 42.79797 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -2.56
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 5