(1R,7S)-6-(azepane-1-carbonyl)-3-[(3-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase ID: 745574
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: C12C(C(=O)N3CCCCCC3)[C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H28N2O4/c1-28-17-8-6-7-16(13-17)14-25-15-23-10-9-18(29-23)19(20(23)22(25)27)21(26)24-11-4-2-3-5-12-24/h6-10,13,18-20H,2-5,11-12,14-15H2,1H3/t18-,19?,20?,23-/m0/s1
• InChIKey: XIRRUNXAPALCHK-VKDVSPNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-6-(azepane-1-carbonyl)-3-[(3-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC Traditional name: (1R,7S)-6-(azepane-1-carbonyl)-3-[(3-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• Synonyms: (3aR*,6S*)-7-(azepan-1-ylcarbonyl)-2-(3-methoxybenzyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.351976
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6576748
• LogD (pH = 7.4): 1.6576751
• Log P: 1.6576751
• Molar Refractivity: 109.3859 cm^3
• Polarizability: 42.27355 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.16
• LOG S: -3.35
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4