[(2S,6S)-4-[3-(dimethylamino)benzoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase ID: 772180
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cccc(c1)N(C)C)cccc3
• InChI: InChI=1S/C21H24N2O3/c1-22(2)16-7-5-6-15(10-16)20(25)23-11-18-17-8-3-4-9-19(17)26-14-21(18,12-23)13-24/h3-10,18,24H,11-14H2,1-2H3/t18-,21-/m1/s1
• InChIKey: LDVRSCSOAMZXQB-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-[3-(dimethylamino)benzoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC Traditional name: [(2S,6S)-4-[3-(dimethylamino)benzoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-[3-(dimethylamino)benzoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8188992
• LogD (pH = 7.4): 1.826101
• Log P: 1.8261936
• Molar Refractivity: 102.087 cm^3
• Polarizability: 38.461647 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: 1.91
• LOG S: -3.4
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3