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

• ChemBase ID: 372240
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1occc1)CC2)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccco1)Cc1ccccn1)C
• InChI: InChI=1S/C22H28N4O3/c1-17(2)14-26-21(28)25(15-18-6-3-4-10-23-18)20(27)22(26)8-11-24(12-9-22)16-19-7-5-13-29-19/h3-7,10,13,17H,8-9,11-12,14-16H2,1-2H3
• InChIKey: YAGFMNARVSVHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(furan-2-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(furan-2-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(2-furylmethyl)-1-isobutyl-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8162188
• LogD (pH = 7.4): 0.97443664
• Log P: 1.8693805
• Molar Refractivity: 109.0116 cm^3
• Polarizability: 42.321346 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.73
• LOG S: -2.61
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 5