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

• ChemBase ID: 646034
• Molecular Formular: C15H14N4S
• Molecular Mass: 282.36346
• Monoisotopic Mass: 282.09391747
• SMILES: c1(c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N)c1cscc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cscc1)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C15H14N4S/c16-6-10-13(8-3-4-20-7-8)14-11-2-1-9(18-11)5-12(14)19-15(10)17/h3-4,7,9,11,18H,1-2,5H2,(H2,17,19)/t9-,11+/m0/s1
• InChIKey: BSECOJKSHUIYPC-GXSJLCMTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.478228
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2676988
• LogD (pH = 7.4): -0.6816739
• Log P: 1.9582608
• Molar Refractivity: 79.7398 cm^3
• Polarizability: 31.203457 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: 2.11
• LOG S: -2.32
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 1