1-(3-methoxypropyl)-8-[(5-methylthiophen-2-yl)methyl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 319158
• Molecular Formular: C28H33N3O3S
• Molecular Mass: 491.64492
• Monoisotopic Mass: 491.22426293
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc(cc1)C)CC2)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(s1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H33N3O3S/c1-21-8-11-25(35-21)20-29-15-12-28(13-16-29)26(32)30(27(33)31(28)14-5-17-34-2)19-22-9-10-23-6-3-4-7-24(23)18-22/h3-4,6-11,18H,5,12-17,19-20H2,1-2H3
• InChIKey: GKERWTCOPCAWJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxypropyl)-8-[(5-methylthiophen-2-yl)methyl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(3-methoxypropyl)-8-[(5-methylthiophen-2-yl)methyl]-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-(3-methoxypropyl)-8-[(5-methyl-2-thienyl)methyl]-3-(2-naphthylmethyl)-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: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 4.28
• LOG S: -5.48

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0925612
• LogD (pH = 7.4): 2.7129297
• Log P: 4.262234
• Molar Refractivity: 139.8609 cm^3
• Polarizability: 54.94963 Å^3
• Polar Surface Area: 53.09 Å^2