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

• ChemBase ID: 631649
• Molecular Formular: C26H31ClN4O2
• Molecular Mass: 467.00294
• Monoisotopic Mass: 466.21355393
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccccc1)/Cl)CCCc1cccnc1
• InChI: InChI=1S/C26H31ClN4O2/c1-2-31-25(33)30(15-7-11-22-10-6-14-28-19-22)24(32)26(31)12-16-29(17-13-26)20-23(27)18-21-8-4-3-5-9-21/h3-6,8-10,14,18-19H,2,7,11-13,15-17,20H2,1H3/b23-18-
• InChIKey: FPCMCDBLMPKEDZ-NKFKGCMQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5418419
• LogD (pH = 7.4): 3.170634
• Log P: 3.4200754
• Molar Refractivity: 132.5381 cm^3
• Polarizability: 50.790253 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.3
• LOG S: -5.36
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7