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

• ChemBase ID: 420842
• Molecular Formular: C28H39N3O3
• Molecular Mass: 465.62756
• Monoisotopic Mass: 465.29914212
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC(C)C)C)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C(CC(C)C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H39N3O3/c1-21(2)18-22(3)29-15-12-28(13-16-29)26(32)30(27(33)31(28)14-7-17-34-4)20-23-10-11-24-8-5-6-9-25(24)19-23/h5-6,8-11,19,21-22H,7,12-18,20H2,1-4H3
• InChIKey: KKYHGJZGCFZAHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxypropyl)-8-(4-methylpentan-2-yl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(3-methoxypropyl)-8-(4-methylpentan-2-yl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(1,3-dimethylbutyl)-1-(3-methoxypropyl)-3-(2-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5621748
• LogD (pH = 7.4): 1.5883893
• Log P: 4.006512
• Molar Refractivity: 136.1431 cm^3
• Polarizability: 54.170715 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.48
• LOG S: -4.88
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7