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

• ChemBase ID: 685632
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1cnn(c1)C)C)C
• InChI: InChI=1S/C16H25N5O2/c1-12(2)21-14(22)16(19(4)15(21)23)5-7-20(8-6-16)11-13-9-17-18(3)10-13/h9-10,12H,5-8,11H2,1-4H3
• InChIKey: KCYJFJBDDYCHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-isopropyl-1-methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-isopropyl-1-methyl-8-[(1-methyl-1H-pyrazol-4-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): -2.382944
• LogD (pH = 7.4): -0.61087734
• Log P: 0.17780109
• Molar Refractivity: 99.0138 cm^3
• Polarizability: 33.507675 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.22
• LOG S: -1.95
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 2