1-ethyl-8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 496344
• Molecular Formular: C27H34N4O3
• Molecular Mass: 462.58386
• Monoisotopic Mass: 462.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1c(OC)cccc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccccc1OC)CCCc1cccnc1
• InChI: InChI=1S/C27H34N4O3/c1-3-31-26(33)30(18-7-10-22-9-6-16-28-21-22)25(32)27(31)14-19-29(20-15-27)17-8-12-23-11-4-5-13-24(23)34-2/h4-6,8-9,11-13,16,21H,3,7,10,14-15,17-20H2,1-2H3/b12-8+
• InChIKey: OOIGQFRXNNMIDM-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.37933525
• LogD (pH = 7.4): 2.2421274
• Log P: 3.025641
• Molar Refractivity: 134.2851 cm^3
• Polarizability: 51.483253 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.67
• LOG S: -4.8
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7