1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 339129
• Molecular Formular: C30H39N3O3
• Molecular Mass: 489.64896
• Monoisotopic Mass: 489.29914212
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(CC1)cccc3)CC2)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCc2c(C1)cccc2)CC(C)C
• InChI: InChI=1S/C30H39N3O3/c1-22(2)21-32-28(34)30(33(29(32)35)17-14-23-8-12-27(36-3)13-9-23)15-18-31(19-16-30)26-11-10-24-6-4-5-7-25(24)20-26/h4-9,12-13,22,26H,10-11,14-21H2,1-3H3
• InChIKey: JNSGOHRIFGVEMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-isobutyl-1-[2-(4-methoxyphenyl)ethyl]-8-(1,2,3,4-tetrahydro-2-naphthalenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 4.79
• LOG S: -5.55

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5175215
• LogD (pH = 7.4): 2.78194
• Log P: 4.9092097
• Molar Refractivity: 142.8538 cm^3
• Polarizability: 55.35046 Å^3
• Polar Surface Area: 53.09 Å^2