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]cyclobutanecarboxamide

• ChemBase ID: 737279
• Molecular Formular: C30H42N2O4
• Molecular Mass: 494.66548
• Monoisotopic Mass: 494.31445783
• SMILES: N(C(=O)C1CCC1)([C@@H]1C(=O)NCCCC1)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(=O)C1CCC1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C30H42N2O4/c1-30(2)23-12-11-21(24(30)18-23)14-16-36-26-13-10-20(17-27(26)35-3)19-32(29(34)22-7-6-8-22)25-9-4-5-15-31-28(25)33/h10-11,13,17,22-25H,4-9,12,14-16,18-19H2,1-3H3,(H,31,33)/t23-,24-,25-/m0/s1
• InChIKey: WXCJQJIEMVEOET-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]cyclobutanecarboxamide
• 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]cyclobutanecarboxamide
• 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]cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3357267
• LogD (pH = 7.4): 4.3357267
• Log P: 4.335727
• Molar Refractivity: 141.48 cm^3
• Polarizability: 55.136524 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.62
• LOG S: -5.41
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8