3-(2-methylpropyl)-1-(2-phenylethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 742582
• Molecular Formular: C23H30N4O2S
• Molecular Mass: 426.5749
• Monoisotopic Mass: 426.20894722
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nccs1)CCc1ccccc1)C
• InChI: InChI=1S/C23H30N4O2S/c1-18(2)16-26-21(28)23(9-13-25(14-10-23)17-20-24-11-15-30-20)27(22(26)29)12-8-19-6-4-3-5-7-19/h3-7,11,15,18H,8-10,12-14,16-17H2,1-2H3
• InChIKey: DCCPOFGJTXOYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-1-(2-phenylethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-(2-methylpropyl)-1-(2-phenylethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-isobutyl-1-(2-phenylethyl)-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2911901
• LogD (pH = 7.4): 2.764204
• Log P: 2.9659548
• Molar Refractivity: 118.5902 cm^3
• Polarizability: 45.97024 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.73
• LOG S: -3.9
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6