8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 549199
• Molecular Formular: C27H33ClN4O2
• Molecular Mass: 481.02952
• Monoisotopic Mass: 480.229204
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccccc1)/Cl)Cc1cccnc1)C
• InChI: InChI=1S/C27H33ClN4O2/c1-21(2)10-14-32-26(34)31(19-23-9-6-13-29-18-23)25(33)27(32)11-15-30(16-12-27)20-24(28)17-22-7-4-3-5-8-22/h3-9,13,17-18,21H,10-12,14-16,19-20H2,1-2H3/b24-17-
• InChIKey: UGRIJULMAMISKB-ULJHMMPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2Z)-2-chloro-3-phenylprop-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-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-(3-methylbutyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.05
• LOG S: -5.29
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 136.8557 cm^3
• Polarizability: 52.629078 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0834455
• LogD (pH = 7.4): 3.6918442
• Log P: 3.9409556