3,7-dimethyl-11-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 755166
• Molecular Formular: C18H26N4OS
• Molecular Mass: 346.49024
• Monoisotopic Mass: 346.18273247
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C18H26N4OS/c1-20-9-5-18(6-10-20)13-22(8-3-7-21(18)2)17(23)15-12-16-14(19-15)4-11-24-16/h4,11-12,19H,3,5-10,13H2,1-2H3
• InChIKey: YNYLSWZHYGYVQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-11-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 3,7-dimethyl-11-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 3,7-dimethyl-11-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.905766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5036032
• LogD (pH = 7.4): -0.8460567
• Log P: 0.64013714
• Molar Refractivity: 99.0399 cm^3
• Polarizability: 38.867928 Å^3
• Polar Surface Area: 42.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.57
• Polar Surface Area: 42.58 Å^2
• Rotatable Bonds: 1