4-methyl-2-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]phenol

• ChemBase ID: 415026
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: C(=O)(c1c(ccc(c1)C)O)N1CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCC2(C1)CCCN(C2)CCCc1ccccc1)O
• InChI: InChI=1S/C25H32N2O2/c1-20-10-11-23(28)22(17-20)24(29)27-16-13-25(19-27)12-6-15-26(18-25)14-5-9-21-7-3-2-4-8-21/h2-4,7-8,10-11,17,28H,5-6,9,12-16,18-19H2,1H3
• InChIKey: DMQKMETWZNDIPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]phenol
• IUPAC Traditional name: 4-methyl-2-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]phenol
• Synonyms: 4-methyl-2-{[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.434694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8202913
• LogD (pH = 7.4): 3.2337568
• Log P: 4.1031117
• Molar Refractivity: 118.7021 cm^3
• Polarizability: 45.38731 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.46
• LOG S: -6.05
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5