N-cyclohexyl-3-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]propanamide

• ChemBase ID: 348077
• Molecular Formular: C22H32N2O4
• Molecular Mass: 388.50048
• Monoisotopic Mass: 388.23620751
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)CCC(=O)NC1CCCCC1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CCC(=O)NC1CCCCC1)ccc(c3)OC
• InChI: InChI=1S/C22H32N2O4/c1-27-17-7-8-18-19-12-24(13-22(19,14-25)15-28-20(18)11-17)10-9-21(26)23-16-5-3-2-4-6-16/h7-8,11,16,19,25H,2-6,9-10,12-15H2,1H3,(H,23,26)/t19-,22-/m1/s1
• InChIKey: PVKLLOMWNFGCNQ-DENIHFKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]propanamide
• IUPAC Traditional name: N-cyclohexyl-3-[(2S,6S)-6-(hydroxymethyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]propanamide
• Synonyms: N-cyclohexyl-3-[(3aS*,9bS*)-3a-(hydroxymethyl)-7-methoxy-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869243
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.520935
• LogD (pH = 7.4): 0.21682128
• Log P: 1.4104097
• Molar Refractivity: 107.697 cm^3
• Polarizability: 42.24156 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.24
• LOG S: -3.94
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6