1-ethyl-8-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 548465
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: N1C(=O)N(C2(C1=O)CCN(Cc1c(cc3c(c1)CCC3)OC)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C20H27N3O3/c1-3-23-19(25)21-18(24)20(23)7-9-22(10-8-20)13-16-11-14-5-4-6-15(14)12-17(16)26-2/h11-12H,3-10,13H2,1-2H3,(H,21,24,25)
• InChIKey: VOXRNHWGMJNMTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.470161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8694936
• LogD (pH = 7.4): 0.88879937
• Log P: 1.9597043
• Molar Refractivity: 100.1393 cm^3
• Polarizability: 38.393154 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -4.15
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4