N-{4-[(1R,9S)-5-amino-4-cyano-13-methyl-6,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-3-yl]phenyl}acetamide

• ChemBase ID: 606601
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CCC2)C)N)C#N)c1ccc(NC(=O)C)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)NC(=O)C)[C@H]1CCC[C@@H](C2)N1C
• InChI: InChI=1S/C21H23N5O/c1-12(27)24-14-8-6-13(7-9-14)19-16(11-22)21(23)25-17-10-15-4-3-5-18(20(17)19)26(15)2/h6-9,15,18H,3-5,10H2,1-2H3,(H2,23,25)(H,24,27)/t15-,18+/m0/s1
• InChIKey: WLTALCGKDIAYFO-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1R,9S)-5-amino-4-cyano-13-methyl-6,13-diazatricyclo[7.3.1.0^2,^7]trideca-2,4,6-trien-3-yl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(1R,9S)-5-amino-4-cyano-13-methyl-6,13-diazatricyclo[7.3.1.0^2,^7]trideca-2,4,6-trien-3-yl]phenyl}acetamide
• Synonyms: N-{4-[(5R*,9S*)-2-amino-3-cyano-11-methyl-5,6,7,8,9,10-hexahydro-5,9-epiminocycloocta[b]pyridin-4-yl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.170789
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.22919784
• LogD (pH = 7.4): 1.5358856
• Log P: 2.243146
• Molar Refractivity: 107.3927 cm^3
• Polarizability: 41.118732 Å^3
• Polar Surface Area: 95.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.83
• LOG S: -4.52
• Polar Surface Area: 95.04 Å^2
• Rotatable Bonds: 2