(1R,5S,8R)-N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase ID: 405793
• Molecular Formular: C18H23ClN6O
• Molecular Mass: 374.86782
• Monoisotopic Mass: 374.16218707
• SMILES: N1(C(=O)Nc2cc(c(n3ncnc3)cc2)Cl)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc(c(c1)Cl)n1cncn1)C
• InChI: InChI=1S/C18H23ClN6O/c1-23(2)17-12-3-4-13(17)9-24(8-12)18(26)22-14-5-6-16(15(19)7-14)25-11-20-10-21-25/h5-7,10-13,17H,3-4,8-9H2,1-2H3,(H,22,26)/t12-,13+,17+
• InChIKey: PINHGNJYZWTNDK-LAQFHYBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC Traditional name: (1R,5S,8R)-N-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide
• Synonyms: (8-syn)-N-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.79
• LOG S: -3.46
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -1.6136335
• LogD (pH = 7.4): -0.73504424
• Log P: 1.8498336
• Molar Refractivity: 104.2134 cm^3
• Polarizability: 39.234318 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.110069
• H Acceptors: 4
• H Donor: 1