N-[(1R,2R)-2-hydroxycyclohexyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-propylpropanamide

• ChemBase ID: 433659
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: n1(c(=O)cccc1C)CCC(=O)N([C@H]1[C@H](O)CCCC1)CCC
• Canonical SMILES: CCCN([C@@H]1CCCC[C@H]1O)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H28N2O3/c1-3-12-20(15-8-4-5-9-16(15)21)18(23)11-13-19-14(2)7-6-10-17(19)22/h6-7,10,15-16,21H,3-5,8-9,11-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: HTLGRYQPYTYKSM-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-hydroxycyclohexyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-propylpropanamide
• IUPAC Traditional name: N-[(1R,2R)-2-hydroxycyclohexyl]-3-(2-methyl-6-oxopyridin-1-yl)-N-propylpropanamide
• Synonyms: N-[(1R*,2R*)-2-hydroxycyclohexyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-propylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 1.3
• LOG S: -2.65

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.578523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4017129
• LogD (pH = 7.4): 1.4017135
• Log P: 1.4017135
• Molar Refractivity: 92.809 cm^3
• Polarizability: 34.98345 Å^3
• Polar Surface Area: 60.85 Å^2