2-ethyl-1-{9-[(3-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}butan-1-one

• ChemBase ID: 504927
• Molecular Formular: C21H34N2OS
• Molecular Mass: 362.57246
• Monoisotopic Mass: 362.23918472
• SMILES: N1(C(=O)C(CC)CC)CCC2(CC1)CCN(Cc1c(ccs1)C)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CCN(CC2)Cc1sccc1C)CC
• InChI: InChI=1S/C21H34N2OS/c1-4-18(5-2)20(24)23-13-9-21(10-14-23)7-11-22(12-8-21)16-19-17(3)6-15-25-19/h6,15,18H,4-5,7-14,16H2,1-3H3
• InChIKey: KMKUSGNERJCTPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-{9-[(3-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}butan-1-one
• IUPAC Traditional name: 2-ethyl-1-{9-[(3-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}butan-1-one
• Synonyms: 3-(2-ethylbutanoyl)-9-[(3-methyl-2-thienyl)methyl]-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.94787705
• LogD (pH = 7.4): 2.0397406
• Log P: 4.3810353
• Molar Refractivity: 106.897 cm^3
• Polarizability: 41.47761 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.26
• LOG S: -5.48
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5