8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 762291
• Molecular Formular: C22H30N6O2
• Molecular Mass: 410.5126
• Monoisotopic Mass: 410.24302423
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(n(nc1)C)C)CC2)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H30N6O2/c1-17-19(15-24-26(17)3)16-27-13-8-22(9-14-27)20(29)28(21(30)25(22)2)12-4-5-18-6-10-23-11-7-18/h6-7,10-11,15H,4-5,8-9,12-14,16H2,1-3H3
• InChIKey: CPEOOFHUCWVBAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-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): -2.0354476
• LogD (pH = 7.4): -0.15223837
• Log P: 0.84401
• Molar Refractivity: 126.8078 cm^3
• Polarizability: 43.94827 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: 0.14
• LOG S: -3.45
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 6