1-ethyl-8-(1-methoxypropan-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 463762
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CC)CCCc1cnccc1
• Canonical SMILES: COCC(N1CCC2(CC1)N(CC)C(=O)N(C2=O)CCCc1cccnc1)C
• InChI: InChI=1S/C21H32N4O3/c1-4-25-20(27)24(12-6-8-18-7-5-11-22-15-18)19(26)21(25)9-13-23(14-10-21)17(2)16-28-3/h5,7,11,15,17H,4,6,8-10,12-14,16H2,1-3H3
• InChIKey: SGYMQVWCRLSPLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-(1-methoxypropan-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-(1-methoxypropan-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-(2-methoxy-1-methylethyl)-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9930114
• LogD (pH = 7.4): -0.24538773
• Log P: 1.218523
• Molar Refractivity: 108.353 cm^3
• Polarizability: 42.081127 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.77
• LOG S: -2.58
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6