[(3S,7S)-5-[4-(dimethylamino)benzoyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-3-yl]methanol

• ChemBase ID: 733909
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)C[C@]2([C@@H](C1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H26N2O3/c1-23(2)19-9-7-16(8-10-19)21(26)24-12-18-13-27-20-6-4-3-5-17(20)11-22(18,14-24)15-25/h3-10,18,25H,11-15H2,1-2H3/t18-,22-/m0/s1
• InChIKey: FQFDZPOXBMBRPC-AVRDEDQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3S,7S)-5-[4-(dimethylamino)benzoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• IUPAC Traditional name: [(3S,7S)-5-[4-(dimethylamino)benzoyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• Synonyms: [(3aS*,10aS*)-2-[4-(dimethylamino)benzoyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1524289
• LogD (pH = 7.4): 2.156361
• Log P: 2.1564114
• Molar Refractivity: 106.7432 cm^3
• Polarizability: 40.30243 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -3.96
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3