(1R,9S)-5-amino-3-(1-benzofuran-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase ID: 596516
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cc2c(occ2)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc3c(c1)cco3)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C20H18N4O/c1-24-13-3-4-16(24)19-15(9-13)23-20(22)14(10-21)18(19)12-2-5-17-11(8-12)6-7-25-17/h2,5-8,13,16H,3-4,9H2,1H3,(H2,22,23)/t13-,16+/m0/s1
• InChIKey: ODCFCVQSRABBJW-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.508924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.080844946
• LogD (pH = 7.4): 1.6830552
• Log P: 2.7199903
• Molar Refractivity: 96.7698 cm^3
• Polarizability: 38.816563 Å^3
• Polar Surface Area: 79.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -3.9
• Polar Surface Area: 79.08 Å^2
• Rotatable Bonds: 1