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

• ChemBase ID: 848308
• Molecular Formular: C28H36N4O3
• Molecular Mass: 476.61044
• Monoisotopic Mass: 476.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1c(OC)cccc1)CCC(C)C)Cc1cnccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC2(CC1)C(=O)N(C(=O)N2CCC(C)C)Cc1cccnc1
• InChI: InChI=1S/C28H36N4O3/c1-22(2)12-17-32-27(34)31(21-23-8-6-15-29-20-23)26(33)28(32)13-18-30(19-14-28)16-7-10-24-9-4-5-11-25(24)35-3/h4-11,15,20,22H,12-14,16-19,21H2,1-3H3/b10-7+
• InChIKey: NXFMPWPAHTVFLE-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-1-(3-methylbutyl)-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): 0.9209388
• LogD (pH = 7.4): 2.7633376
• Log P: 3.5465212
• Molar Refractivity: 138.6027 cm^3
• Polarizability: 53.323326 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: 3.59
• LOG S: -4.68
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7