N-[2-(4-hydroxyphenyl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 319778
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(C(C(=O)NCCc2ccc(cc2)O)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCc1ccc(cc1)O)CCN(CC2)C
• InChI: InChI=1S/C21H33N3O2/c1-3-12-24-16-21(9-13-23(2)14-10-21)15-19(24)20(26)22-11-8-17-4-6-18(25)7-5-17/h4-7,19,25H,3,8-16H2,1-2H3,(H,22,26)
• InChIKey: FRMDHYGMVHBDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-hydroxyphenyl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-[2-(4-hydroxyphenyl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-[2-(4-hydroxyphenyl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.461371
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.243262
• LogD (pH = 7.4): -1.6187931
• Log P: 1.3877068
• Molar Refractivity: 106.0936 cm^3
• Polarizability: 41.362354 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -2.88
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 6