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

• ChemBase ID: 423857
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: N1(C(=O)C2CCC2)C[C@]2([C@@H](C1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)C1CCC1
• InChI: InChI=1S/C18H23NO3/c20-12-18-8-14-4-1-2-7-16(14)22-10-15(18)9-19(11-18)17(21)13-5-3-6-13/h1-2,4,7,13,15,20H,3,5-6,8-12H2/t15-,18-/m0/s1
• InChIKey: HURAENSTDCTFFY-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4185567
• LogD (pH = 7.4): 1.418558
• Log P: 1.418558
• Molar Refractivity: 83.6443 cm^3
• Polarizability: 32.7457 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.32
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2