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

• ChemBase ID: 515277
• Molecular Formular: C29H29N3O2
• Molecular Mass: 451.55946
• Monoisotopic Mass: 451.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(c3c(C2)cccc3)cc1)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C29H29N3O2/c1-30-28(34)32(20-21-7-3-2-4-8-21)27(33)29(30)13-15-31(16-14-29)19-22-11-12-26-24(17-22)18-23-9-5-6-10-25(23)26/h2-12,17H,13-16,18-20H2,1H3
• InChIKey: KZCGSWRGVQAOPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.709312
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2908962
• LogD (pH = 7.4): 2.9062006
• Log P: 4.466805
• Molar Refractivity: 134.371 cm^3
• Polarizability: 52.842133 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.53
• LOG S: -5.96
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4