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

• ChemBase ID: 506397
• Molecular Formular: C25H27N5O2
• Molecular Mass: 429.51418
• Monoisotopic Mass: 429.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(c3ncccc3)ccc1)CC2)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C25H27N5O2/c1-27-24(32)30(18-20-8-3-2-4-9-20)23(31)25(27)12-16-28(17-13-25)19-21-10-7-15-29(21)22-11-5-6-14-26-22/h2-11,14-15H,12-13,16-19H2,1H3
• InChIKey: QSXJBZRDIXOZAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1591318
• LogD (pH = 7.4): 1.9264188
• Log P: 2.959336
• Molar Refractivity: 133.3421 cm^3
• Polarizability: 47.229973 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -4.34
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 5