N-[(1R,3R)-3-aminocyclopentyl]-4-methoxy-3,5-dimethylbenzamide

• ChemBase ID: 774618
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: C(=O)(c1cc(c(c(c1)C)OC)C)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C15H22N2O2/c1-9-6-11(7-10(2)14(9)19-3)15(18)17-13-5-4-12(16)8-13/h6-7,12-13H,4-5,8,16H2,1-3H3,(H,17,18)/t12-,13-/m1/s1
• InChIKey: IUNWYVJNMBBNGJ-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-4-methoxy-3,5-dimethylbenzamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-4-methoxy-3,5-dimethylbenzamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-4-methoxy-3,5-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.351265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3137369
• LogD (pH = 7.4): -0.76459646
• Log P: 1.7050412
• Molar Refractivity: 76.2753 cm^3
• Polarizability: 29.21125 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -2.61
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3