8-{[2-(furan-2-yl)phenyl]methyl}-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 718247
• Molecular Formular: C27H30N4O3
• Molecular Mass: 458.5521
• Monoisotopic Mass: 458.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c3occc3)cccc1)CC2)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C27H30N4O3/c1-29-26(33)31(16-4-6-21-10-14-28-15-11-21)25(32)27(29)12-17-30(18-13-27)20-22-7-2-3-8-23(22)24-9-5-19-34-24/h2-3,5,7-11,14-15,19H,4,6,12-13,16-18,20H2,1H3
• InChIKey: JWSNFPSNDLDOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[2-(furan-2-yl)phenyl]methyl}-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-{[2-(furan-2-yl)phenyl]methyl}-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[2-(2-furyl)benzyl]-1-methyl-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.35763058
• LogD (pH = 7.4): 1.3814012
• Log P: 2.9240606
• Molar Refractivity: 130.2818 cm^3
• Polarizability: 51.423294 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.78
• LOG S: -4.7
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0