methyl N-{[(2S,4S)-4-fluoro-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate

• ChemBase ID: 389175
• Molecular Formular: C20H25FN2O4
• Molecular Mass: 376.4219032
• Monoisotopic Mass: 376.17983551
• SMILES: N1(C(=O)Cc2c3c(oc2)c(c(cc3C)C)C)[C@@H](C[C@@H](C1)F)CNC(=O)OC
• Canonical SMILES: COC(=O)NC[C@@H]1C[C@@H](CN1C(=O)Cc1coc2c1c(C)cc(c2C)C)F
• InChI: InChI=1S/C20H25FN2O4/c1-11-5-12(2)18-14(10-27-19(18)13(11)3)6-17(24)23-9-15(21)7-16(23)8-22-20(25)26-4/h5,10,15-16H,6-9H2,1-4H3,(H,22,25)/t15-,16-/m0/s1
• InChIKey: OTRARFBFDGOIFG-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{[(2S,4S)-4-fluoro-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate
• IUPAC Traditional name: methyl N-{[(2S,4S)-4-fluoro-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-2-yl]methyl}carbamate
• Synonyms: methyl ({(2S,4S)-4-fluoro-1-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]pyrrolidin-2-yl}methyl)carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.210909
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8009038
• LogD (pH = 7.4): 2.8009038
• Log P: 2.8009038
• Molar Refractivity: 98.8001 cm^3
• Polarizability: 38.66745 Å^3
• Polar Surface Area: 71.78 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: 3.11
• LOG S: -4.6
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5