7-(cyclohexylmethyl)-2-(3-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 632591
• Molecular Formular: C21H32N2OS
• Molecular Mass: 360.55658
• Monoisotopic Mass: 360.22353465
• SMILES: C(=O)(N1CC2(CN(CC3CCCCC3)CCC2)CC1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1C(=O)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C21H32N2OS/c1-17-8-13-25-19(17)20(24)23-12-10-21(16-23)9-5-11-22(15-21)14-18-6-3-2-4-7-18/h8,13,18H,2-7,9-12,14-16H2,1H3
• InChIKey: KMQIURZCFQRKBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(cyclohexylmethyl)-2-(3-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(cyclohexylmethyl)-2-(3-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(cyclohexylmethyl)-2-[(3-methyl-2-thienyl)carbonyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.89736485
• LogD (pH = 7.4): 1.786411
• Log P: 4.3596067
• Molar Refractivity: 105.3875 cm^3
• Polarizability: 40.547443 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 4.53
• LOG S: -4.36