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

• ChemBase ID: 737903
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H31N3O3/c1-17(2)22-13-10-21(11-14-22)19(25)23(16-18-8-5-4-6-9-18)20(26)24(21)12-7-15-27-3/h4-6,8-9,17H,7,10-16H2,1-3H3
• InChIKey: XTOSCIXZBMTIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-(3-methoxypropyl)-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-benzyl-8-isopropyl-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-benzyl-8-isopropyl-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5001842
• LogD (pH = 7.4): 0.025186628
• Log P: 1.7629253
• Molar Refractivity: 106.0193 cm^3
• Polarizability: 41.128883 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.84
• LOG S: -2.53
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5