(1R,2R,4R)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase ID: 746239
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(c(CNC(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C22H26N4O/c1-26(12-9-19-6-2-3-10-23-19)21-18(5-4-11-24-21)15-25-22(27)20-14-16-7-8-17(20)13-16/h2-8,10-11,16-17,20H,9,12-15H2,1H3,(H,25,27)/t16-,17+,20-/m1/s1
• InChIKey: ABVXVGSVHPOXPP-FUHIMQAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC Traditional name: (1R,2R,4R)-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• Synonyms: (1R*,2R*,4R*)-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.283175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6803992
• LogD (pH = 7.4): 2.614888
• Log P: 2.6452994
• Molar Refractivity: 108.2061 cm^3
• Polarizability: 40.794643 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -5.12
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7