8-(1-methoxypropan-2-yl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 517448
• Molecular Formular: C23H35N3O3
• Molecular Mass: 401.5423
• Monoisotopic Mass: 401.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CCc1ccccc1)CC(C)C
• Canonical SMILES: COCC(N1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccccc1)CC(C)C)C
• InChI: InChI=1S/C23H35N3O3/c1-18(2)16-25-21(27)23(11-14-24(15-12-23)19(3)17-29-4)26(22(25)28)13-10-20-8-6-5-7-9-20/h5-9,18-19H,10-17H2,1-4H3
• InChIKey: DPURBZXYFFQENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-methoxypropan-2-yl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(1-methoxypropan-2-yl)-3-(2-methylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-isobutyl-8-(2-methoxy-1-methylethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.23995696
• LogD (pH = 7.4): 1.4165426
• Log P: 2.879122
• Molar Refractivity: 114.9045 cm^3
• Polarizability: 44.8124 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -2.96
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6