6-[2-(phenylsulfanyl)acetyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 316609
• Molecular Formular: C21H24N2O2S2
• Molecular Mass: 400.55746
• Monoisotopic Mass: 400.12792002
• SMILES: C12(C(C1)C(=O)NCc1sccc1)CCN(C(=O)CSc1ccccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CSc1ccccc1)NCc1cccs1
• InChI: InChI=1S/C21H24N2O2S2/c24-19(15-27-16-5-2-1-3-6-16)23-10-8-21(9-11-23)13-18(21)20(25)22-14-17-7-4-12-26-17/h1-7,12,18H,8-11,13-15H2,(H,22,25)
• InChIKey: BDPMQZQRYYMJSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(phenylsulfanyl)acetyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[2-(phenylsulfanyl)acetyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(phenylthio)acetyl]-N-(2-thienylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.209631
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6590607
• LogD (pH = 7.4): 2.6590607
• Log P: 2.6590607
• Molar Refractivity: 110.4895 cm^3
• Polarizability: 42.837955 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.18
• LOG S: -4.82
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6