ethyl N-{[(2S,4S)-4-fluoro-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate

• ChemBase ID: 498247
• Molecular Formular: C19H26FN3O3
• Molecular Mass: 363.4264432
• Monoisotopic Mass: 363.19581993
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)[C@@H](C[C@@H](C1)F)CNC(=O)OCC
• Canonical SMILES: CCOC(=O)NC[C@@H]1C[C@@H](CN1C(=O)CN1CCc2c(C1)cccc2)F
• InChI: InChI=1S/C19H26FN3O3/c1-2-26-19(25)21-10-17-9-16(20)12-23(17)18(24)13-22-8-7-14-5-3-4-6-15(14)11-22/h3-6,16-17H,2,7-13H2,1H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: JZUUDIOMTQPHPS-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-{[(2S,4S)-4-fluoro-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate
• IUPAC Traditional name: ethyl N-{[(2S,4S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-fluoropyrrolidin-2-yl]methyl}carbamate
• Synonyms: ethyl {[(2S,4S)-1-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-4-fluoropyrrolidin-2-yl]methyl}carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.458642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21984966
• LogD (pH = 7.4): 1.13716
• Log P: 1.2798445
• Molar Refractivity: 96.2133 cm^3
• Polarizability: 37.10094 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.76
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6