1-(2-methylpropyl)-8-[1-(methylsulfanyl)propan-2-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 355649
• Molecular Formular: C23H36N4O2S
• Molecular Mass: 432.62254
• Monoisotopic Mass: 432.25589741
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CSCC(N1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)CCCc1cccnc1)C
• InChI: InChI=1S/C23H36N4O2S/c1-18(2)16-27-22(29)26(12-6-8-20-7-5-11-24-15-20)21(28)23(27)9-13-25(14-10-23)19(3)17-30-4/h5,7,11,15,18-19H,6,8-10,12-14,16-17H2,1-4H3
• InChIKey: NNRXHWVGHVSASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-8-[1-(methylsulfanyl)propan-2-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(2-methylpropyl)-8-[1-(methylsulfanyl)propan-2-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-isobutyl-8-[1-methyl-2-(methylthio)ethyl]-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.41375276
• LogD (pH = 7.4): 1.19813
• Log P: 2.9453628
• Molar Refractivity: 123.431 cm^3
• Polarizability: 48.123238 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -3.94
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7