3-[2-oxo-2-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)ethyl]-1,3-thiazolidine-2,4-dione

• ChemBase ID: 639189
• Molecular Formular: C23H31N3O3S
• Molecular Mass: 429.57554
• Monoisotopic Mass: 429.20861287
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)CN1C(=O)CSC1=O)C
• InChI: InChI=1S/C23H31N3O3S/c1-17(2)19-6-4-18(5-7-19)12-24-10-3-8-23(15-24)9-11-25(16-23)20(27)13-26-21(28)14-30-22(26)29/h4-7,17H,3,8-16H2,1-2H3
• InChIKey: FSAWYRRHHMCBDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-oxo-2-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)ethyl]-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• Synonyms: 3-{2-[7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.13906
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.57285225
• LogD (pH = 7.4): 1.0592995
• Log P: 2.5815692
• Molar Refractivity: 119.7215 cm^3
• Polarizability: 46.497982 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -4.17
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4