N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 662537
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: n1c(sc2c1cc(C(=O)N[C@H]1C[C@H](N)CC1)cc2)C
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C14H17N3OS/c1-8-16-12-6-9(2-5-13(12)19-8)14(18)17-11-4-3-10(15)7-11/h2,5-6,10-11H,3-4,7,15H2,1H3,(H,17,18)/t10-,11-/m1/s1
• InChIKey: FDGDTVRWNMDINT-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-1,3-benzothiazole-5-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-2-methyl-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.72682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.919796
• LogD (pH = 7.4): -1.370479
• Log P: 1.0991604
• Molar Refractivity: 75.2411 cm^3
• Polarizability: 30.217405 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.85
• LOG S: -1.94
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2