(1R,6S)-N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase ID: 456751
• Molecular Formular: C17H21ClN6O
• Molecular Mass: 360.84124
• Monoisotopic Mass: 360.146537
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)Nc1c(n2ncnc2)ccc(c1)Cl
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1cc(Cl)ccc1n1cncn1
• InChI: InChI=1S/C17H21ClN6O/c1-22-13-3-4-14(22)9-23(7-6-13)17(25)21-15-8-12(18)2-5-16(15)24-11-19-10-20-24/h2,5,8,10-11,13-14H,3-4,6-7,9H2,1H3,(H,21,25)/t13-,14+/m0/s1
• InChIKey: ZDRQRXRRMKYSLB-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC Traditional name: (1R,6S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• Synonyms: (1R*,6S*)-N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.138191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3665453
• LogD (pH = 7.4): 0.28493437
• Log P: 1.7605172
• Molar Refractivity: 99.5286 cm^3
• Polarizability: 37.37736 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.32
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2