3-(2,3-dihydro-1H-inden-2-yl)-8-[(3-hydroxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 861649
• Molecular Formular: C27H33N3O3
• Molecular Mass: 447.56922
• Monoisotopic Mass: 447.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CC(C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C27H33N3O3/c1-19(2)17-29-26(33)30(23-15-21-7-3-4-8-22(21)16-23)25(32)27(29)10-12-28(13-11-27)18-20-6-5-9-24(31)14-20/h3-9,14,19,23,31H,10-13,15-18H2,1-2H3
• InChIKey: WYBDVTWNGQTLED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(3-hydroxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(3-hydroxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(2,3-dihydro-1H-inden-2-yl)-8-(3-hydroxybenzyl)-1-isobutyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.453719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3806816
• LogD (pH = 7.4): 3.1493313
• Log P: 3.8181293
• Molar Refractivity: 129.0155 cm^3
• Polarizability: 49.901253 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.51
• LOG S: -5.46
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4