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

• ChemBase ID: 529041
• Molecular Formular: C30H40N4O2
• Molecular Mass: 488.6642
• Monoisotopic Mass: 488.31512654
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)CCc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(cc1)N(C)C)CCc1ccccc1)C
• InChI: InChI=1S/C30H40N4O2/c1-24(2)23-33-28(35)30(34(29(33)36)20-16-25-9-6-5-7-10-25)17-21-32(22-18-30)19-8-11-26-12-14-27(15-13-26)31(3)4/h5-15,24H,16-23H2,1-4H3/b11-8+
• InChIKey: MEOQCXOJOBLIIN-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.079692
• LogD (pH = 7.4): 3.8932862
• Log P: 4.9519553
• Molar Refractivity: 148.802 cm^3
• Polarizability: 56.54444 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.96
• LOG S: -6.31
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 7