1-benzyl-8-(1H-indol-3-ylmethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 524939
• Molecular Formular: C29H29N5O2
• Molecular Mass: 479.57286
• Monoisotopic Mass: 479.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H29N5O2/c35-27-29(13-16-32(17-14-29)20-23-18-31-26-12-5-4-11-25(23)26)34(19-22-8-2-1-3-9-22)28(36)33(27)21-24-10-6-7-15-30-24/h1-12,15,18,31H,13-14,16-17,19-21H2
• InChIKey: AFGZDIHPIXSJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.973127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.09163441
• LogD (pH = 7.4): 1.6119936
• Log P: 3.3880658
• Molar Refractivity: 138.5756 cm^3
• Polarizability: 54.735733 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -5.57
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 6