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

• ChemBase ID: 538103
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c12c(c3oc(c(c3)C)C)c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1oc(c(c1)C)C)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C18H20N4O/c1-9-6-15(23-10(9)2)16-12(8-19)18(20)21-13-7-11-4-5-14(17(13)16)22(11)3/h6,11,14H,4-5,7H2,1-3H3,(H2,20,21)/t11-,14+/m0/s1
• InChIKey: OCLKIPSOYBVFBC-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-5-amino-3-(4,5-dimethylfuran-2-yl)-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC Traditional name: (1R,9S)-5-amino-3-(4,5-dimethylfuran-2-yl)-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• Synonyms: (5R*,8S*)-2-amino-4-(4,5-dimethyl-2-furyl)-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.206097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09457883
• LogD (pH = 7.4): 1.6646824
• Log P: 2.3340962
• Molar Refractivity: 90.5105 cm^3
• Polarizability: 34.793507 Å^3
• Polar Surface Area: 79.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -3.55
• Polar Surface Area: 79.08 Å^2
• Rotatable Bonds: 1