8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 831494
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C22H32N4O3/c1-23(2)19-9-7-18(8-10-19)6-5-13-25-14-11-22(12-15-25)20(27)24(3)21(28)26(22)16-17-29-4/h5-10H,11-17H2,1-4H3/b6-5+
• InChIKey: ZKLDOLLLPDZLDJ-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2247205
• LogD (pH = 7.4): 0.5888739
• Log P: 1.6475421
• Molar Refractivity: 116.7337 cm^3
• Polarizability: 43.943928 Å^3
• Polar Surface Area: 56.33 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: 1.68
• LOG S: -3.38
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 5