3-benzyl-8-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 316344
• Molecular Formular: C28H37N3O5
• Molecular Mass: 495.61048
• Monoisotopic Mass: 495.2733213
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(Cc1cc(c(cc1)O)OC)C)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C(Cc1ccc(c(c1)OC)O)C)Cc1ccccc1
• InChI: InChI=1S/C28H37N3O5/c1-21(18-23-10-11-24(32)25(19-23)36-3)29-15-12-28(13-16-29)26(33)30(20-22-8-5-4-6-9-22)27(34)31(28)14-7-17-35-2/h4-6,8-11,19,21,32H,7,12-18,20H2,1-3H3
• InChIKey: VQUNKHIZSXAYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-8-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-benzyl-8-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-benzyl-8-[2-(4-hydroxy-3-methoxyphenyl)-1-methylethyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.251287
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.20549883
• LogD (pH = 7.4): 1.4188539
• Log P: 2.7150342
• Molar Refractivity: 139.0824 cm^3
• Polarizability: 53.77361 Å^3
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.6
• LOG S: -4.1
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 8