(1R,3S)-1,3-dihydroxy-N-[2-(thiophen-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase ID: 372361
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(C(=O)NCCc1sccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@H](O)C[C@@H]2O)NCCc1cccs1
• InChI: InChI=1S/C15H22N2O3S/c18-12-10-13(19)15(12)4-7-17(8-5-15)14(20)16-6-3-11-2-1-9-21-11/h1-2,9,12-13,18-19H,3-8,10H2,(H,16,20)/t12-,13+
• InChIKey: JZFCLFYQWJZZFJ-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-1,3-dihydroxy-N-[2-(thiophen-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC Traditional name: (1R,3S)-1,3-dihydroxy-N-[2-(thiophen-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxamide
• Synonyms: (1R*,3S*)-1,3-dihydroxy-N-[2-(2-thienyl)ethyl]-7-azaspiro[3.5]nonane-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.317122
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.11706888
• LogD (pH = 7.4): 0.11706895
• Log P: 0.117069
• Molar Refractivity: 81.1525 cm^3
• Polarizability: 31.421787 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.95
• LOG S: -2.27
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3