1-{7-[(5-butylthiophen-2-yl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethan-1-one

• ChemBase ID: 400747
• Molecular Formular: C19H30N2OS
• Molecular Mass: 334.5193
• Monoisotopic Mass: 334.20788459
• SMILES: N1(C(=O)C)CC2(CN(Cc3sc(cc3)CCCC)CCC2)CC1
• Canonical SMILES: CCCCc1ccc(s1)CN1CCCC2(C1)CCN(C2)C(=O)C
• InChI: InChI=1S/C19H30N2OS/c1-3-4-6-17-7-8-18(23-17)13-20-11-5-9-19(14-20)10-12-21(15-19)16(2)22/h7-8H,3-6,9-15H2,1-2H3
• InChIKey: RORREGYDMLJOQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(5-butylthiophen-2-yl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{7-[(5-butylthiophen-2-yl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}ethanone
• Synonyms: 2-acetyl-7-[(5-butyl-2-thienyl)methyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.40397328
• LogD (pH = 7.4): 2.0177171
• Log P: 3.5817673
• Molar Refractivity: 97.3257 cm^3
• Polarizability: 37.79604 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: 3.64
• LOG S: -4.75
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5