(1S,3R)-N-(6-methoxypyridin-3-yl)-3-[2-(pyridin-4-yl)acetamido]cyclopentane-1-carboxamide

• ChemBase ID: 356863
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: C(=O)(Nc1cnc(cc1)OC)[C@@H]1C[C@H](NC(=O)Cc2ccncc2)CC1
• Canonical SMILES: COc1ccc(cn1)NC(=O)[C@H]1CC[C@H](C1)NC(=O)Cc1ccncc1
• InChI: InChI=1S/C19H22N4O3/c1-26-18-5-4-16(12-21-18)23-19(25)14-2-3-15(11-14)22-17(24)10-13-6-8-20-9-7-13/h4-9,12,14-15H,2-3,10-11H2,1H3,(H,22,24)(H,23,25)/t14-,15+/m0/s1
• InChIKey: ABFHDEMYCNVVQR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-N-(6-methoxypyridin-3-yl)-3-[2-(pyridin-4-yl)acetamido]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-N-(6-methoxypyridin-3-yl)-3-[2-(pyridin-4-yl)acetamido]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-N-(6-methoxy-3-pyridinyl)-3-[(4-pyridinylacetyl)amino]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.975727
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.92743963
• LogD (pH = 7.4): 1.0392301
• Log P: 1.0409173
• Molar Refractivity: 97.4778 cm^3
• Polarizability: 37.073532 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.47
• LOG S: -0.89
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 6