3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(3S)-2-oxoazepan-3-yl]propanamide

• ChemBase ID: 346218
• Molecular Formular: C21H28FN3O4
• Molecular Mass: 405.4631232
• Monoisotopic Mass: 405.20638461
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)N[C@@H]2C(=O)NCCCC2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N[C@H]2CCCCNC2=O)CCC(=O)N1
• InChI: InChI=1S/C21H28FN3O4/c1-29-15-6-5-14(16(22)12-15)13-21(10-8-19(27)25-21)9-7-18(26)24-17-4-2-3-11-23-20(17)28/h5-6,12,17H,2-4,7-11,13H2,1H3,(H,23,28)(H,24,26)(H,25,27)/t17-,21?/m0/s1
• InChIKey: KSMVEHWUTPTFPQ-PBVYKCSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(3S)-2-oxoazepan-3-yl]propanamide
• IUPAC Traditional name: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(3S)-2-oxoazepan-3-yl]propanamide
• Synonyms: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[(3S)-2-oxo-3-azepanyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.931536
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.77952105
• LogD (pH = 7.4): 0.77951
• Log P: 0.77952135
• Molar Refractivity: 104.8136 cm^3
• Polarizability: 40.541275 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.36
• LOG S: -1.05
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6