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

• ChemBase ID: 425351
• Molecular Formular: C17H15ClN4
• Molecular Mass: 310.7808
• Monoisotopic Mass: 310.09852418
• SMILES: c1(c(c2c(nc1N)C[C@H]1N[C@@H]2CC1)c1ccc(cc1)Cl)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)Cl)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C17H15ClN4/c18-10-3-1-9(2-4-10)15-12(8-19)17(20)22-14-7-11-5-6-13(21-11)16(14)15/h1-4,11,13,21H,5-7H2,(H2,20,22)/t11-,13+/m0/s1
• InChIKey: XGQFIWQMWBOWSG-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.514091
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44452414
• LogD (pH = 7.4): 0.1341368
• Log P: 2.7818635
• Molar Refractivity: 87.4388 cm^3
• Polarizability: 34.41265 Å^3
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.01
• LOG S: -3.29
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 1