9-[(5-chlorothiophen-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 341157
• Molecular Formular: C19H25ClN4OS
• Molecular Mass: 392.946
• Monoisotopic Mass: 392.14376012
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1sc(cc1)Cl)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C19H25ClN4OS/c20-17-2-1-16(26-17)12-23-9-6-19(7-10-23)5-3-18(25)24(13-19)8-4-15-11-21-14-22-15/h1-2,11,14H,3-10,12-13H2,(H,21,22)
• InChIKey: UQQKZNQCSXUISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(5-chlorothiophen-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(5-chlorothiophen-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(5-chloro-2-thienyl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101822
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.87703973
• LogD (pH = 7.4): 1.6270393
• Log P: 2.4065957
• Molar Refractivity: 104.362 cm^3
• Polarizability: 40.711323 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.85
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5