(1S,3R)-3-amino-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}cyclopentane-1-carboxamide

• ChemBase ID: 580438
• Molecular Formular: C14H22N2O2S
• Molecular Mass: 282.40168
• Monoisotopic Mass: 282.14019895
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)NCCCSCc1occc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCCSCc1ccco1
• InChI: InChI=1S/C14H22N2O2S/c15-12-5-4-11(9-12)14(17)16-6-2-8-19-10-13-3-1-7-18-13/h1,3,7,11-12H,2,4-6,8-10,15H2,(H,16,17)/t11-,12+/m0/s1
• InChIKey: RDGOUUZFTVIBAK-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-{3-[(2-furylmethyl)thio]propyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.443299
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1225193
• LogD (pH = 7.4): -1.7182441
• Log P: 0.90199167
• Molar Refractivity: 78.3348 cm^3
• Polarizability: 30.67787 Å^3
• Polar Surface Area: 68.26 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: 0.53
• LOG S: -1.71
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 7