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

• ChemBase ID: 481025
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(C)C)CCCc1cccnc1
• InChI: InChI=1S/C21H32N4O3/c1-17(2)23-12-8-21(9-13-23)19(26)24(20(27)25(21)14-15-28-3)11-5-7-18-6-4-10-22-16-18/h4,6,10,16-17H,5,7-9,11-15H2,1-3H3
• InChIKey: IUFSDWMMSABHSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-8-(propan-2-yl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-isopropyl-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-isopropyl-1-(2-methoxyethyl)-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): -2.1370413
• LogD (pH = 7.4): -0.52054584
• 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: 0.96
• LOG S: -2.51
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6