7-(cyclopropylmethyl)-2-[4-(methylsulfanyl)benzoyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 518592
• Molecular Formular: C20H28N2OS
• Molecular Mass: 344.51412
• Monoisotopic Mass: 344.19223453
• SMILES: N1(C(=O)c2ccc(SC)cc2)CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C20H28N2OS/c1-24-18-7-5-17(6-8-18)19(23)22-12-10-20(15-22)9-2-11-21(14-20)13-16-3-4-16/h5-8,16H,2-4,9-15H2,1H3
• InChIKey: DULFDFQZNZJTGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(cyclopropylmethyl)-2-[4-(methylsulfanyl)benzoyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(cyclopropylmethyl)-2-[4-(methylsulfanyl)benzoyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(cyclopropylmethyl)-2-[4-(methylthio)benzoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.17298608
• LogD (pH = 7.4): 1.0602939
• Log P: 3.227815
• Molar Refractivity: 102.4123 cm^3
• Polarizability: 39.4893 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.24
• LOG S: -4.43
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3