7-(cyclohexylmethyl)-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 406406
• Molecular Formular: C20H34N2OS
• Molecular Mass: 350.56176
• Monoisotopic Mass: 350.23918472
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(CC1)C1CCSCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C1CCSCC1)CC1CCCCC1
• InChI: InChI=1S/C20H34N2OS/c23-19-20(10-12-22(16-20)18-7-13-24-14-8-18)9-4-11-21(19)15-17-5-2-1-3-6-17/h17-18H,1-16H2
• InChIKey: YKMLJPCWKACUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(cyclohexylmethyl)-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(cyclohexylmethyl)-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(cyclohexylmethyl)-2-(tetrahydro-2H-thiopyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.38131428
• LogD (pH = 7.4): 0.091528505
• Log P: 3.109022
• Molar Refractivity: 102.7991 cm^3
• Polarizability: 40.44915 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.48
• LOG S: -3.52
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3