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

• ChemBase ID: 573397
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cocc1)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O4/c1-28-14-12-24-20(26)22(25(21(24)27)16-18-5-3-2-4-6-18)8-10-23(11-9-22)15-19-7-13-29-17-19/h2-7,13,17H,8-12,14-16H2,1H3
• InChIKey: PKNPKWBMXAQLJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.84550285
• LogD (pH = 7.4): 0.92863065
• Log P: 1.7943012
• Molar Refractivity: 109.1125 cm^3
• Polarizability: 42.07468 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.0
• LOG S: -1.92
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 6