(1S,3R)-3-amino-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclopentane-1-carboxamide

• ChemBase ID: 655631
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)[C@@H]2C[C@H](N)CC2)ccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C15H18N4OS/c1-9-18-19-15(21-9)11-3-2-4-13(8-11)17-14(20)10-5-6-12(16)7-10/h2-4,8,10,12H,5-7,16H2,1H3,(H,17,20)/t10-,12+/m0/s1
• InChIKey: MHCWVQRDZJLHLG-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.734547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7153465
• LogD (pH = 7.4): -1.3110571
• Log P: 1.3091705
• Molar Refractivity: 95.7227 cm^3
• Polarizability: 32.32278 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -2.74
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3