N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase ID: 556478
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: C(=O)(N[C@H]1[C@H]2C[C@@H](C1)CC2)c1c(c(NCc2ncccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)N[C@@H]1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C21H25N3O/c1-14-18(21(25)24-20-12-15-8-9-16(20)11-15)6-4-7-19(14)23-13-17-5-2-3-10-22-17/h2-7,10,15-16,20,23H,8-9,11-13H2,1H3,(H,24,25)/t15-,16+,20+/m0/s1
• InChIKey: OJUVKJUONWVGEL-RZQQEMMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide
• Synonyms: N-[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-yl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.533143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1491773
• LogD (pH = 7.4): 3.164799
• Log P: 3.165002
• Molar Refractivity: 100.8328 cm^3
• Polarizability: 38.03607 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.6
• LOG S: -2.57
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5