N-[(3S,5S)-1-methyl-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrrolidin-3-yl]furan-2-carboxamide

• ChemBase ID: 527318
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(=O)[C@H]2N(C[C@@H](NC(=O)c3occc3)C2)C)Cc2c(CC1)cccc2
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)N1CCc2c(C1)cccc2)NC(=O)c1ccco1
• InChI: InChI=1S/C20H23N3O3/c1-22-13-16(21-19(24)18-7-4-10-26-18)11-17(22)20(25)23-9-8-14-5-2-3-6-15(14)12-23/h2-7,10,16-17H,8-9,11-13H2,1H3,(H,21,24)/t16-,17-/m0/s1
• InChIKey: WDJUQWXDGCRFJE-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-1-methyl-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrrolidin-3-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-3-yl]furan-2-carboxamide
• Synonyms: N-[(3S,5S)-5-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-1-methylpyrrolidin-3-yl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.121988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.055677857
• LogD (pH = 7.4): 1.1080866
• Log P: 1.169366
• Molar Refractivity: 98.3774 cm^3
• Polarizability: 37.4838 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -2.97
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 3