8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 751689
• Molecular Formular: C23H32N6O3
• Molecular Mass: 440.53858
• Monoisotopic Mass: 440.25358891
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)Cc1ccccn1
• InChI: InChI=1S/C23H32N6O3/c1-18-19(15-26(2)25-18)16-27-12-8-23(9-13-27)21(30)28(17-20-7-4-5-10-24-20)22(31)29(23)11-6-14-32-3/h4-5,7,10,15H,6,8-9,11-14,16-17H2,1-3H3
• InChIKey: OQPKVKYNWCSCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxypropyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.5850067
• LogD (pH = 7.4): -0.7955312
• Log P: 0.1370451
• Molar Refractivity: 132.2803 cm^3
• Polarizability: 46.49415 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.2
• LOG S: -2.84
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 7