1-ethyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 506962
• Molecular Formular: C27H31N5O2S
• Molecular Mass: 489.63234
• Monoisotopic Mass: 489.21984626
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc(cs1)c1ccccc1)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1scc(n1)c1ccccc1)CCCc1cccnc1
• InChI: InChI=1S/C27H31N5O2S/c1-2-32-26(34)31(15-7-9-21-8-6-14-28-18-21)25(33)27(32)12-16-30(17-13-27)19-24-29-23(20-35-24)22-10-4-3-5-11-22/h3-6,8,10-11,14,18,20H,2,7,9,12-13,15-17,19H2,1H3
• InChIKey: IFCDLESCSPKADS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.085398
• LogD (pH = 7.4): 2.875555
• Log P: 3.3384316
• Molar Refractivity: 136.8029 cm^3
• Polarizability: 54.17028 Å^3
• Polar Surface Area: 69.64 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 2.78
• LOG S: -5.2
• Polar Surface Area: 69.64 Å^2