8-[3-(5-methylfuran-2-yl)butyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 623780
• Molecular Formular: C28H40N4O3
• Molecular Mass: 480.6422
• Monoisotopic Mass: 480.31004116
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(c1oc(cc1)C)C)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)CCC(c1ccc(o1)C)C)CCCc1cccnc1)C
• InChI: InChI=1S/C28H40N4O3/c1-21(2)20-32-27(34)31(15-6-8-24-7-5-14-29-19-24)26(33)28(32)12-17-30(18-13-28)16-11-22(3)25-10-9-23(4)35-25/h5,7,9-10,14,19,21-22H,6,8,11-13,15-18,20H2,1-4H3
• InChIKey: MXRYLGQIYKSYNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(5-methylfuran-2-yl)butyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[3-(5-methylfuran-2-yl)butyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-isobutyl-8-[3-(5-methyl-2-furyl)butyl]-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): 0.33524266
• LogD (pH = 7.4): 1.9849113
• Log P: 3.662995
• Molar Refractivity: 138.0211 cm^3
• Polarizability: 53.210682 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.85
• LOG S: -5.75
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 9