5-ethyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 669212
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: c1(cc(oc1CC)C(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C21H26N2O3/c1-2-18-15(13-23-9-5-6-10-23)12-19(26-18)21(25)22-20-16-8-4-3-7-14(16)11-17(20)24/h3-4,7-8,12,17,20,24H,2,5-6,9-11,13H2,1H3,(H,22,25)/t17-,20+/m0/s1
• InChIKey: RLEGUBFSSHSLMB-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: 5-ethyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• Synonyms: 5-ethyl-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(pyrrolidin-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024763
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.21141438
• LogD (pH = 7.4): 1.5616335
• Log P: 2.3708806
• Molar Refractivity: 101.7363 cm^3
• Polarizability: 38.644287 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -4.11
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5