N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide

• ChemBase ID: 711743
• Molecular Formular: C27H38N2O4
• Molecular Mass: 454.60162
• Monoisotopic Mass: 454.28315771
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)C)Cc1cc(c(cc1)OCCC1=CC[C@@H]2C([C@H]1C2)(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCCC1=CC[C@H]2C[C@@H]1C2(C)C)CN([C@H]1CCCCNC1=O)C(=O)C
• InChI: InChI=1S/C27H38N2O4/c1-18(30)29(23-7-5-6-13-28-26(23)31)17-19-8-11-24(25(15-19)32-4)33-14-12-20-9-10-21-16-22(20)27(21,2)3/h8-9,11,15,21-23H,5-7,10,12-14,16-17H2,1-4H3,(H,28,31)/t21-,22-,23-/m0/s1
• InChIKey: VZWUHENADJAXNW-VABKMULXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
• IUPAC Traditional name: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
• Synonyms: N-(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxybenzyl)-N-[(3S)-2-oxo-3-azepanyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.831288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1113622
• LogD (pH = 7.4): 3.111362
• Log P: 3.1113622
• Molar Refractivity: 129.4798 cm^3
• Polarizability: 50.341072 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.71
• LOG S: -3.62
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7