N-[(1R,3R)-3-aminocyclopentyl]-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase ID: 437568
• Molecular Formular: C11H20N2O3S
• Molecular Mass: 260.3531
• Monoisotopic Mass: 260.11946351
• SMILES: S1(=O)(=O)CCC(C(=O)N[C@H]2C[C@H](N)CC2)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C11H20N2O3S/c12-9-1-2-10(7-9)13-11(14)8-3-5-17(15,16)6-4-8/h8-10H,1-7,12H2,(H,13,14)/t9-,10-/m1/s1
• InChIKey: UZDWOMRNMVMCLT-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-1,1-dioxo-1λ^6-thiane-4-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.27089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.716403
• LogD (pH = 7.4): -3.8675191
• Log P: -1.7184417
• Molar Refractivity: 65.1644 cm^3
• Polarizability: 26.49324 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.02
• LOG S: -0.68
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2