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]pent-4-enamide

• ChemBase ID: 548233
• Molecular Formular: C30H42N2O4
• Molecular Mass: 494.66548
• Monoisotopic Mass: 494.31445783
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)CCC=C)Cc1cc(c(cc1)OCCC1=CC[C@@H]2C([C@H]1C2)(C)C)OC
• Canonical SMILES: C=CCCC(=O)N([C@H]1CCCCNC1=O)Cc1ccc(c(c1)OC)OCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C30H42N2O4/c1-5-6-10-28(33)32(25-9-7-8-16-31-29(25)34)20-21-11-14-26(27(18-21)35-4)36-17-15-22-12-13-23-19-24(22)30(23,2)3/h5,11-12,14,18,23-25H,1,6-10,13,15-17,19-20H2,2-4H3,(H,31,34)/t23-,24-,25-/m0/s1
• InChIKey: YRFMJOBGFKFURF-SDHOMARFSA-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]pent-4-enamide
• 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]pent-4-enamide
• 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]-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.971485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.397047
• LogD (pH = 7.4): 4.397047
• Log P: 4.3970475
• Molar Refractivity: 143.3528 cm^3
• Polarizability: 55.623833 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.81
• LOG S: -5.19
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 10