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

• ChemBase ID: 544811
• Molecular Formular: C17H13ClF2N4
• Molecular Mass: 346.7617264
• Monoisotopic Mass: 346.07968056
• SMILES: c1(c2c(c(ccc2F)F)Cl)c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(F)ccc(c1Cl)F)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C17H13ClF2N4/c18-16-10(20)3-2-9(19)14(16)13-8(6-21)17(22)24-12-5-7-1-4-11(23-7)15(12)13/h2-3,7,11,23H,1,4-5H2,(H2,22,24)/t7-,11+/m0/s1
• InChIKey: NDERZQJQDMTTHS-WRWORJQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.340286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15725698
• LogD (pH = 7.4): 0.45479757
• Log P: 3.0672674
• Molar Refractivity: 87.8716 cm^3
• Polarizability: 33.818775 Å^3
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.18
• LOG S: -3.7
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 1