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

• ChemBase ID: 577868
• Molecular Formular: C27H33N5O3
• Molecular Mass: 475.58262
• Monoisotopic Mass: 475.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc(c[nH]1)C)CC2)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1[nH]cc(n1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H33N5O3/c1-20-17-28-24(29-20)19-30-13-10-27(11-14-30)25(33)31(26(34)32(27)12-5-15-35-2)18-21-8-9-22-6-3-4-7-23(22)16-21/h3-4,6-9,16-17H,5,10-15,18-19H2,1-2H3,(H,28,29)
• InChIKey: MSDJJICSEYSDKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28848833
• LogD (pH = 7.4): 1.6367719
• Log P: 1.7895588
• Molar Refractivity: 134.788 cm^3
• Polarizability: 53.11699 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -4.89
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 7