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

• ChemBase ID: 592788
• Molecular Formular: C23H34N4O2S
• Molecular Mass: 430.60666
• Monoisotopic Mass: 430.24024735
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSCC1)Cc1cccnc1)C
• InChI: InChI=1S/C23H34N4O2S/c1-18(2)5-11-27-22(29)26(17-19-4-3-10-24-16-19)21(28)23(27)8-12-25(13-9-23)20-6-14-30-15-7-20/h3-4,10,16,18,20H,5-9,11-15,17H2,1-2H3
• InChIKey: NRKIHBMNGAPZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-(3-methylbutyl)-3-(3-pyridinylmethyl)-8-(tetrahydro-2H-thiopyran-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2534194
• LogD (pH = 7.4): 0.038367283
• Log P: 2.222464
• Molar Refractivity: 121.6614 cm^3
• Polarizability: 47.394356 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.72
• LOG S: -4.22
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5