7-[(3-methylphenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 647438
• Molecular Formular: C21H30N2OS
• Molecular Mass: 358.5407
• Monoisotopic Mass: 358.20788459
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(CC1)C1CCSCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C1CCSCC1
• InChI: InChI=1S/C21H30N2OS/c1-17-4-2-5-18(14-17)15-22-10-3-8-21(20(22)24)9-11-23(16-21)19-6-12-25-13-7-19/h2,4-5,14,19H,3,6-13,15-16H2,1H3
• InChIKey: MZGOZXQCSSJFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methylphenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(3-methylphenyl)methyl]-2-(thian-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(3-methylbenzyl)-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): -0.25817397
• LogD (pH = 7.4): 0.20236064
• Log P: 3.2326334
• Molar Refractivity: 106.7079 cm^3
• Polarizability: 41.49285 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: 2.78
• LOG S: -3.78
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3