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

• ChemBase ID: 731957
• Molecular Formular: C29H39N5O2
• Molecular Mass: 489.65226
• Monoisotopic Mass: 489.31037551
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccc(cc1)N(C)C)Cc1cccnc1)C
• InChI: InChI=1S/C29H39N5O2/c1-23(2)13-18-34-28(36)33(22-25-7-5-16-30-21-25)27(35)29(34)14-19-32(20-15-29)17-6-8-24-9-11-26(12-10-24)31(3)4/h5-12,16,21,23H,13-15,17-20,22H2,1-4H3/b8-6+
• InChIKey: RAUPKQDFCLDUHY-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.86824095
• LogD (pH = 7.4): 2.7525663
• Log P: 3.8122363
• Molar Refractivity: 146.5681 cm^3
• Polarizability: 55.6303 Å^3
• Polar Surface Area: 59.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.66
• LOG S: -5.58
• Polar Surface Area: 59.99 Å^2
• Rotatable Bonds: 7