2-benzyl-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 403413
• Molecular Formular: C22H28N2OS
• Molecular Mass: 368.53552
• Monoisotopic Mass: 368.19223453
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1sc(cc1)C)CC2)Cc1ccccc1
• Canonical SMILES: Cc1ccc(s1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H28N2OS/c1-18-7-8-20(26-18)16-23-13-11-22(12-14-23)10-9-21(25)24(17-22)15-19-5-3-2-4-6-19/h2-8H,9-17H2,1H3
• InChIKey: ZOZXIQXTKCICJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-9-[(5-methylthiophen-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-9-[(5-methyl-2-thienyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.77662194
• LogD (pH = 7.4): 2.2396646
• Log P: 4.0824013
• Molar Refractivity: 108.3216 cm^3
• Polarizability: 41.868843 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: 3.74
• LOG S: -5.08
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4