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

• ChemBase ID: 861929
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H31N3O4/c1-16(2)22-10-8-21(9-11-22)19(25)23(20(26)24(21)12-13-27-3)15-17-6-5-7-18(14-17)28-4/h5-7,14,16H,8-13,15H2,1-4H3
• InChIKey: HITXQZHBNZLSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7178148
• LogD (pH = 7.4): -0.19244334
• Log P: 1.5452943
• Molar Refractivity: 107.6171 cm^3
• Polarizability: 41.816715 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.62
• LOG S: -2.05
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4