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

• ChemBase ID: 621248
• Molecular Formular: C18H18N4S
• Molecular Mass: 322.42732
• Monoisotopic Mass: 322.1252176
• SMILES: c1(c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N)c1c(SC)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccccc1SC)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C18H18N4S/c1-23-15-5-3-2-4-11(15)16-12(9-19)18(20)22-14-8-10-6-7-13(21-10)17(14)16/h2-5,10,13,21H,6-8H2,1H3,(H2,20,22)/t10-,13+/m0/s1
• InChIKey: FZKBRSKGLQXQCZ-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.474115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4199453
• LogD (pH = 7.4): 0.16573215
• Log P: 2.806036
• Molar Refractivity: 95.3929 cm^3
• Polarizability: 37.47 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: 3.12
• LOG S: -3.47
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 2