9-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 733052
• Molecular Formular: C17H23N3OS
• Molecular Mass: 317.44902
• Monoisotopic Mass: 317.15618337
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC2(CCC1)CCNCC2
• Canonical SMILES: O=C(c1[nH]c2c(c1)scc2)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H23N3OS/c21-16(14-12-15-13(19-14)2-11-22-15)20-9-1-3-17(6-10-20)4-7-18-8-5-17/h2,11-12,18-19H,1,3-10H2
• InChIKey: PZXGQGATLZCDKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 9-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3,9-diazaspiro[5.6]dodecane
• Synonyms: 9-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.698048
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3123577
• LogD (pH = 7.4): -0.8406507
• Log P: 1.0934879
• Molar Refractivity: 89.7806 cm^3
• Polarizability: 35.498924 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.11
• LOG S: -3.32
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1