1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 550104
• Molecular Formular: C28H37N5O2
• Molecular Mass: 475.62568
• Monoisotopic Mass: 475.29472545
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N2CCCC2)cc1)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)N1CCCC1)Cc1ccccn1)C
• InChI: InChI=1S/C28H37N5O2/c1-22(2)19-33-27(35)32(21-24-7-3-4-14-29-24)26(34)28(33)12-17-30(18-13-28)20-23-8-10-25(11-9-23)31-15-5-6-16-31/h3-4,7-11,14,22H,5-6,12-13,15-21H2,1-2H3
• InChIKey: ZKBGELJIIBKPBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-isobutyl-3-(2-pyridinylmethyl)-8-[4-(1-pyrrolidinyl)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.19126514
• LogD (pH = 7.4): 1.9062009
• Log P: 3.3229752
• Molar Refractivity: 138.5903 cm^3
• Polarizability: 53.222076 Å^3
• Polar Surface Area: 59.99 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: 3.35
• LOG S: -5.2
• Polar Surface Area: 59.99 Å^2
• Rotatable Bonds: 6