1-(2-methoxyethyl)-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: 816524
• Molecular Formular: C28H36N4O4
• Molecular Mass: 492.60984
• Monoisotopic Mass: 492.27365565
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1c(OC)cccc1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccccc1OC)CCCc1cccnc1
• InChI: InChI=1S/C28H36N4O4/c1-35-21-20-32-27(34)31(17-6-9-23-8-5-15-29-22-23)26(33)28(32)13-18-30(19-14-28)16-7-11-24-10-3-4-12-25(24)36-2/h3-5,7-8,10-12,15,22H,6,9,13-14,16-21H2,1-2H3/b11-7+
• InChIKey: LMSSRUFLTAOUCM-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 6
• H Donor: 0
• LogD (pH = 5.5): -0.024447136
• LogD (pH = 7.4): 1.8383449
• Log P: 2.6218574
• Molar Refractivity: 140.58 cm^3
• Polarizability: 54.01846 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.41
• LOG S: -4.4
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 9