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

• ChemBase ID: 851900
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cscc1)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O3S/c1-29-14-5-11-26-22(28)25(17-19-6-3-2-4-7-19)21(27)23(26)9-12-24(13-10-23)16-20-8-15-30-18-20/h2-4,6-8,15,18H,5,9-14,16-17H2,1H3
• InChIKey: WPTTVPJWQPAIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.38321188
• LogD (pH = 7.4): 1.3675513
• Log P: 2.4944572
• Molar Refractivity: 118.5703 cm^3
• Polarizability: 45.695213 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.61
• LOG S: -3.34
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7