(1S,3R)-3-amino-N-(2,1,3-benzoxadiazol-5-ylmethyl)cyclopentane-1-carboxamide

• ChemBase ID: 575307
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: c12c(non1)ccc(c2)CNC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C13H16N4O2/c14-10-3-2-9(6-10)13(18)15-7-8-1-4-11-12(5-8)17-19-16-11/h1,4-5,9-10H,2-3,6-7,14H2,(H,15,18)/t9-,10+/m0/s1
• InChIKey: DXYGXZGCPONFRS-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-(2,1,3-benzoxadiazol-5-ylmethyl)cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-(2,1,3-benzoxadiazol-5-ylmethyl)cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-(2,1,3-benzoxadiazol-5-ylmethyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.257924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.581294
• LogD (pH = 7.4): -2.1770186
• Log P: 0.44321677
• Molar Refractivity: 69.9802 cm^3
• Polarizability: 27.86572 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.02
• LOG S: -2.43
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 3