3-(2-amino-1,3-thiazol-4-yl)-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]propanamide

• ChemBase ID: 851295
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: n1c(scc1CCC(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1)N
• Canonical SMILES: O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)CCc1csc(n1)N
• InChI: InChI=1S/C18H23N3O2S/c19-18-20-14(12-24-18)9-10-17(22)21-15-7-4-8-16(15)23-11-13-5-2-1-3-6-13/h1-3,5-6,12,15-16H,4,7-11H2,(H2,19,20)(H,21,22)/t15-,16-/m1/s1
• InChIKey: LONXDFKRJCJCLN-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[(1R,2R)-2-(benzyloxy)cyclopentyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.28397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.446607
• LogD (pH = 7.4): 2.5068977
• Log P: 2.507727
• Molar Refractivity: 94.7823 cm^3
• Polarizability: 36.580162 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.89
• LOG S: -3.33
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7