N-[(1R,3R)-3-aminocyclopentyl]-2-hydroxy-3-methylbenzamide

• ChemBase ID: 571559
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c1(C(=O)N[C@H]2C[C@H](N)CC2)c(c(ccc1)C)O
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cccc(c1O)C
• InChI: InChI=1S/C13H18N2O2/c1-8-3-2-4-11(12(8)16)13(17)15-10-6-5-9(14)7-10/h2-4,9-10,16H,5-7,14H2,1H3,(H,15,17)/t9-,10-/m1/s1
• InChIKey: QRAMYMBMCGRVHN-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-2-hydroxy-3-methylbenzamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-2-hydroxy-3-methylbenzamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-2-hydroxy-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.551057
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2774496
• LogD (pH = 7.4): -0.25858685
• Log P: 0.72804314
• Molar Refractivity: 66.7518 cm^3
• Polarizability: 25.537098 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.46
• LOG S: -1.58
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2