1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 413214
• Molecular Formular: C23H30N4O2S
• Molecular Mass: 426.5749
• Monoisotopic Mass: 426.20894722
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cscc1)Cc1cccnc1)C
• InChI: InChI=1S/C23H30N4O2S/c1-18(2)5-10-27-22(29)26(16-19-4-3-9-24-14-19)21(28)23(27)7-11-25(12-8-23)15-20-6-13-30-17-20/h3-4,6,9,13-14,17-18H,5,7-8,10-12,15-16H2,1-2H3
• InChIKey: BYCFRWXHMAJBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-(3-methylbutyl)-3-(3-pyridinylmethyl)-8-(3-thienylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.07468264
• LogD (pH = 7.4): 1.7468115
• Log P: 2.874719
• Molar Refractivity: 118.9267 cm^3
• Polarizability: 45.94151 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: -3.84
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6