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

• ChemBase ID: 575856
• Molecular Formular: C27H29N3O2S
• Molecular Mass: 459.60306
• Monoisotopic Mass: 459.19804818
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C27H29N3O2S/c31-25-27(13-16-28(17-14-27)19-24-12-18-33-21-24)30(15-11-22-7-3-1-4-8-22)26(32)29(25)20-23-9-5-2-6-10-23/h1-10,12,18,21H,11,13-17,19-20H2
• InChIKey: LZXFYYNUVQTQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-(2-phenylethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-benzyl-1-(2-phenylethyl)-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-benzyl-1-(2-phenylethyl)-8-(3-thienylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6169384
• LogD (pH = 7.4): 3.3677015
• Log P: 4.4946074
• Molar Refractivity: 132.029 cm^3
• Polarizability: 50.904213 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.34
• LOG S: -5.46
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 7