8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 317466
• Molecular Formular: C28H36N4O3
• Molecular Mass: 476.61044
• Monoisotopic Mass: 476.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCC2)cc1)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCO2)CCCc1cccnc1)C
• InChI: InChI=1S/C28H36N4O3/c1-21(2)19-32-27(34)31(13-4-6-22-5-3-12-29-18-22)26(33)28(32)10-14-30(15-11-28)20-23-7-8-25-24(17-23)9-16-35-25/h3,5,7-8,12,17-18,21H,4,6,9-11,13-16,19-20H2,1-2H3
• InChIKey: XPMKSUXWIHAXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-isobutyl-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): 0.3524052
• LogD (pH = 7.4): 2.1897166
• Log P: 3.3431091
• Molar Refractivity: 136.2717 cm^3
• Polarizability: 52.680794 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.32
• LOG S: -4.68
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7