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

• ChemBase ID: 340544
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/C(C)C)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/C(C)C)Cc1ccccn1)C
• InChI: InChI=1S/C23H34N4O2/c1-18(2)8-7-13-25-14-10-23(11-15-25)21(28)26(17-20-9-5-6-12-24-20)22(29)27(23)16-19(3)4/h5-9,12,18-19H,10-11,13-17H2,1-4H3/b8-7+
• InChIKey: VFYCRBAGNRIVBV-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2E)-4-methylpent-2-en-1-yl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(2E)-4-methylpent-2-en-1-yl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-isobutyl-8-[(2E)-4-methyl-2-penten-1-yl]-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.039965738
• LogD (pH = 7.4): 1.7071296
• Log P: 2.9341333
• Molar Refractivity: 115.9939 cm^3
• Polarizability: 44.819454 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: 2.83
• LOG S: -3.75
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5