1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 581676
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: [C@]12([C@@H](CN(C(=O)Cn3cncc3)C1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)Cn1cncc1
• InChI: InChI=1S/C18H21N3O3/c22-12-18-7-14-3-1-2-4-16(14)24-10-15(18)8-21(11-18)17(23)9-20-6-5-19-13-20/h1-6,13,15,22H,7-12H2/t15-,18-/m0/s1
• InChIKey: CNFWJGUZMOBGAJ-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-5-yl]-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-5-yl]-2-(imidazol-1-yl)ethanone
• Synonyms: [(3aS*,10aS*)-2-(1H-imidazol-1-ylacetyl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5498362
• LogD (pH = 7.4): -0.085402764
• Log P: -0.02602595
• Molar Refractivity: 88.9945 cm^3
• Polarizability: 34.371693 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -2.48
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3