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

• ChemBase ID: 837272
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)cccc3)C(=O)C2(N1C)CCN(CC2)Cc1cn(nc1C)C
• InChI: InChI=1S/C25H29N5O2/c1-18-22(16-27(2)26-18)17-29-12-10-25(11-13-29)23(31)30(24(32)28(25)3)15-19-8-9-20-6-4-5-7-21(20)14-19/h4-9,14,16H,10-13,15,17H2,1-3H3
• InChIKey: VPUBCAXRVKYGGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.48783794
• LogD (pH = 7.4): 1.2827057
• Log P: 2.2497382
• Molar Refractivity: 135.5007 cm^3
• Polarizability: 48.653065 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.1
• LOG S: -4.58
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4