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

• ChemBase ID: 636475
• Molecular Formular: C25H29ClN4O2
• Molecular Mass: 452.97636
• Monoisotopic Mass: 452.19790387
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)C)CCCc1ccncc1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC2(CC1)C(=O)N(C(=O)N2C)CCCc1ccncc1
• InChI: InChI=1S/C25H29ClN4O2/c1-28-24(32)30(15-5-8-20-9-13-27-14-10-20)23(31)25(28)11-16-29(17-12-25)19-22(26)18-21-6-3-2-4-7-21/h2-4,6-7,9-10,13-14,18H,5,8,11-12,15-17,19H2,1H3/b22-18-
• InChIKey: PRDJCOGQHQFCCW-PYCFMQQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-1-methyl-3-[3-(pyridin-4-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-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-1-methyl-3-[3-(4-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): 1.1390475
• LogD (pH = 7.4): 2.8034663
• Log P: 3.0632675
• Molar Refractivity: 127.7895 cm^3
• Polarizability: 48.94952 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.77
• LOG S: -5.13
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7