(1R,2R,3S,4S)-3-amino-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}bicyclo[2.2.1]heptane-2-carboxamide

• ChemBase ID: 594964
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: [C@@H]1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: N[C@H]1[C@H]2CC[C@@H]([C@H]1C(=O)N(Cc1cccc(c1)n1cccn1)C)C2
• InChI: InChI=1S/C19H24N4O/c1-22(19(24)17-14-6-7-15(11-14)18(17)20)12-13-4-2-5-16(10-13)23-9-3-8-21-23/h2-5,8-10,14-15,17-18H,6-7,11-12,20H2,1H3/t14-,15+,17-,18+/m1/s1
• InChIKey: PBSSXXSGOHGCHT-ATLSCFEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3S,4S)-3-amino-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}bicyclo[2.2.1]heptane-2-carboxamide
• IUPAC Traditional name: (1R,2R,3S,4S)-3-amino-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}bicyclo[2.2.1]heptane-2-carboxamide
• Synonyms: (1R*,2R*,3S*,4S*)-3-amino-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]bicyclo[2.2.1]heptane-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2353371
• LogD (pH = 7.4): -0.2526786
• Log P: 1.7468622
• Molar Refractivity: 94.2258 cm^3
• Polarizability: 37.10172 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -2.69
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 4