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

• ChemBase ID: 720968
• Molecular Formular: C21H28N6O2
• Molecular Mass: 396.48602
• Monoisotopic Mass: 396.22737417
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)C)CCCc1ccncc1
• Canonical SMILES: Cn1ncc(c1)CN1CCC2(CC1)C(=O)N(C(=O)N2C)CCCc1ccncc1
• InChI: InChI=1S/C21H28N6O2/c1-24-15-18(14-23-24)16-26-12-7-21(8-13-26)19(28)27(20(29)25(21)2)11-3-4-17-5-9-22-10-6-17/h5-6,9-10,14-15H,3-4,7-8,11-13,16H2,1-2H3
• InChIKey: KTCRBBPEYGXQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-methyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[3-(4-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0329967
• LogD (pH = 7.4): -0.1459732
• Log P: 0.6444487
• Molar Refractivity: 121.6581 cm^3
• Polarizability: 42.18793 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.08
• LOG S: -3.1
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 6