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

• ChemBase ID: 319022
• Molecular Formular: C29H33N3O4
• Molecular Mass: 487.59002
• Monoisotopic Mass: 487.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c2occc2)cc1)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C29H33N3O4/c1-35-19-6-16-32-28(34)31(22-23-7-3-2-4-8-23)27(33)29(32)14-17-30(18-15-29)21-24-10-12-25(13-11-24)26-9-5-20-36-26/h2-5,7-13,20H,6,14-19,21-22H2,1H3
• InChIKey: RYMSHNBICCUIRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3526305
• LogD (pH = 7.4): 2.0377681
• Log P: 3.4214873
• Molar Refractivity: 138.9916 cm^3
• Polarizability: 54.854614 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.24
• LOG S: -5.05
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 8