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

• ChemBase ID: 381504
• Molecular Formular: C28H33N5O3
• Molecular Mass: 487.59332
• Monoisotopic Mass: 487.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(ccc1)c1cnccc1)CC2)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccn1c1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C28H33N5O3/c1-36-19-7-16-33-27(35)32(21-23-8-3-2-4-9-23)26(34)28(33)12-17-30(18-13-28)22-25-11-6-15-31(25)24-10-5-14-29-20-24/h2-6,8-11,14-15,20H,7,12-13,16-19,21-22H2,1H3
• InChIKey: YIRIVBRFMXIJIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-(3-methoxypropyl)-8-{[1-(pyridin-3-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-3-yl)pyrrol-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-benzyl-1-(3-methoxypropyl)-8-{[1-(3-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): -0.5297313
• LogD (pH = 7.4): 1.3498592
• Log P: 2.3778627
• Molar Refractivity: 148.9375 cm^3
• Polarizability: 54.12144 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: -4.11
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 8