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

• ChemBase ID: 722374
• Molecular Formular: C19H16N4O
• Molecular Mass: 316.35654
• Monoisotopic Mass: 316.13241115
• SMILES: c1(c2oc3c(c2)cccc3)c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc3c(o1)cccc3)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C19H16N4O/c20-9-12-17(16-7-10-3-1-2-4-15(10)24-16)18-13-6-5-11(22-13)8-14(18)23-19(12)21/h1-4,7,11,13,22H,5-6,8H2,(H2,21,23)/t11-,13+/m0/s1
• InChIKey: UQLJIIRVFMOJEF-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.193302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.96617115
• LogD (pH = 7.4): -0.32912755
• Log P: 2.2569435
• Molar Refractivity: 91.3526 cm^3
• Polarizability: 36.982372 Å^3
• Polar Surface Area: 87.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.04
• LOG S: -3.36
• Polar Surface Area: 87.87 Å^2
• Rotatable Bonds: 1