ethyl (1R,9S)-5-amino-4-cyano-3-(2-methoxyphenyl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxylate

• ChemBase ID: 786304
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C(=O)OCC)N)C#N)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)N1[C@H]2CC[C@@H]1c1c(C2)nc(c(c1c1ccccc1OC)C#N)N
• InChI: InChI=1S/C21H22N4O3/c1-3-28-21(26)25-12-8-9-16(25)19-15(10-12)24-20(23)14(11-22)18(19)13-6-4-5-7-17(13)27-2/h4-7,12,16H,3,8-10H2,1-2H3,(H2,23,24)/t12-,16+/m0/s1
• InChIKey: CVOGLRNKQZSYSZ-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1R,9S)-5-amino-4-cyano-3-(2-methoxyphenyl)-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-12-carboxylate
• IUPAC Traditional name: ethyl (1R,9S)-5-amino-4-cyano-3-(2-methoxyphenyl)-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-12-carboxylate
• Synonyms: ethyl (5R*,8S*)-2-amino-3-cyano-4-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.173311
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6058524
• LogD (pH = 7.4): 2.6061847
• Log P: 2.606189
• Molar Refractivity: 105.0353 cm^3
• Polarizability: 41.041664 Å^3
• Polar Surface Area: 101.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -4.74
• Polar Surface Area: 101.47 Å^2
• Rotatable Bonds: 4