1-(furan-2-ylmethyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide

• ChemBase ID: 553746
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: N1([C@@H](C[C@@H](NC(=O)C2CCN(Cc3occc3)CC2)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H27N3O3/c1-19-10-14(9-15(19)12-21)18-17(22)13-4-6-20(7-5-13)11-16-3-2-8-23-16/h2-3,8,13-15,21H,4-7,9-12H2,1H3,(H,18,22)/t14-,15+/m1/s1
• InChIKey: ZZUMJIVRVUYZIF-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.892088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.342945
• LogD (pH = 7.4): -1.815127
• Log P: -0.19875523
• Molar Refractivity: 88.6406 cm^3
• Polarizability: 34.5661 Å^3
• Polar Surface Area: 68.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.01
• LOG S: -2.84
• Polar Surface Area: 68.95 Å^2
• Rotatable Bonds: 5