1-benzyl-3-(2-methoxyethyl)-8-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 822878
• Molecular Formular: C25H29N5O3S
• Molecular Mass: 479.59446
• Monoisotopic Mass: 479.19911081
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(c3nccs3)ccc1)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccn1c1nccs1)Cc1ccccc1
• InChI: InChI=1S/C25H29N5O3S/c1-33-16-15-29-22(31)25(30(24(29)32)18-20-6-3-2-4-7-20)9-13-27(14-10-25)19-21-8-5-12-28(21)23-26-11-17-34-23/h2-8,11-12,17H,9-10,13-16,18-19H2,1H3
• InChIKey: UCCBSPYYMNJVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(2-methoxyethyl)-8-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-3-(2-methoxyethyl)-8-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-3-(2-methoxyethyl)-8-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.30157974
• LogD (pH = 7.4): 2.0745509
• Log P: 2.8786182
• Molar Refractivity: 140.9107 cm^3
• Polarizability: 50.30433 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.37
• LOG S: -3.31
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 7