2-methyl-4-(4-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}phenyl)but-3-yn-2-ol

• ChemBase ID: 408269
• Molecular Formular: C28H34N2O2
• Molecular Mass: 430.58176
• Monoisotopic Mass: 430.26202834
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H34N2O2/c1-22-6-4-7-24(18-22)19-29-16-5-13-28(20-29)15-17-30(21-28)26(31)25-10-8-23(9-11-25)12-14-27(2,3)32/h4,6-11,18,32H,5,13,15-17,19-21H2,1-3H3
• InChIKey: CLBVGSWOOJQMLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}phenyl)but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-(4-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}phenyl)but-3-yn-2-ol
• Synonyms: 2-methyl-4-(4-{[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}phenyl)-3-butyn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.709638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2481428
• LogD (pH = 7.4): 2.8305578
• Log P: 4.460561
• Molar Refractivity: 128.87 cm^3
• Polarizability: 49.896534 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: 3.55
• LOG S: -6.8
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5