3-benzyl-1-(3-methoxypropyl)-8-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 862561
• Molecular Formular: C28H33N5O3
• Molecular Mass: 487.59332
• Monoisotopic Mass: 487.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(c3ncccc3)ccc1)CC2)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccn1c1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C28H33N5O3/c1-36-20-8-17-33-27(35)32(21-23-9-3-2-4-10-23)26(34)28(33)13-18-30(19-14-28)22-24-11-7-16-31(24)25-12-5-6-15-29-25/h2-7,9-12,15-16H,8,13-14,17-22H2,1H3
• InChIKey: OLVVGCUJKXYJJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-(3-methoxypropyl)-8-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-benzyl-1-(3-methoxypropyl)-8-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-benzyl-1-(3-methoxypropyl)-8-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.20156065
• LogD (pH = 7.4): 1.9722803
• Log P: 2.9723203
• Molar Refractivity: 149.251 cm^3
• Polarizability: 53.447754 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.7
• LOG S: -4.29
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 8