1-benzyl-8-(9H-fluoren-2-ylmethyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 851329
• Molecular Formular: C31H33N3O3
• Molecular Mass: 495.61202
• Monoisotopic Mass: 495.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(c3c(C2)cccc3)cc1)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C31H33N3O3/c1-37-18-17-33-29(35)31(34(30(33)36)22-23-7-3-2-4-8-23)13-15-32(16-14-31)21-24-11-12-28-26(19-24)20-25-9-5-6-10-27(25)28/h2-12,19H,13-18,20-22H2,1H3
• InChIKey: KMBRNQSSBUPYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-8-(9H-fluoren-2-ylmethyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-benzyl-8-(9H-fluoren-2-ylmethyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-benzyl-8-(9H-fluoren-2-ylmethyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.709312
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2578602
• LogD (pH = 7.4): 2.8842847
• Log P: 4.4198294
• Molar Refractivity: 145.4145 cm^3
• Polarizability: 57.197807 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.75
• LOG S: -5.47
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6