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

• ChemBase ID: 731278
• Molecular Formular: C25H29ClN4O3
• Molecular Mass: 468.97576
• Monoisotopic Mass: 468.19281849
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C/C(=C/c1ccccc1)/Cl)Cc1cccnc1
• InChI: InChI=1S/C25H29ClN4O3/c1-33-15-14-30-24(32)29(18-21-8-5-11-27-17-21)23(31)25(30)9-12-28(13-10-25)19-22(26)16-20-6-3-2-4-7-20/h2-8,11,16-17H,9-10,12-15,18-19H2,1H3/b22-16-
• InChIKey: KNOZTLBDMQPTSC-JWGURIENSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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): 0.4255529
• LogD (pH = 7.4): 2.033951
• Log P: 2.283062
• Molar Refractivity: 129.477 cm^3
• Polarizability: 49.650524 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.29
• LOG S: -3.91
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7