N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 411961
• Molecular Formular: C26H35FN2O3
• Molecular Mass: 442.5661032
• Monoisotopic Mass: 442.26317121
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)(C)C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCCC2=CC[C@H]3C[C@@H]2C3(C)C)CCC(=O)N1
• InChI: InChI=1S/C26H35FN2O3/c1-25(2)19-6-5-18(20(25)15-19)10-13-28-23(30)8-11-26(12-9-24(31)29-26)16-17-4-7-21(27)22(14-17)32-3/h4-5,7,14,19-20H,6,8-13,15-16H2,1-3H3,(H,28,30)(H,29,31)/t19-,20-,26?/m0/s1
• InChIKey: WZHBLUXTSSHRIC-JRPFNRNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.465196
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1506104
• LogD (pH = 7.4): 3.1506104
• Log P: 3.1506107
• Molar Refractivity: 123.1135 cm^3
• Polarizability: 47.487442 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.14
• LOG S: -4.47
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8