2-methylpropyl 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

• ChemBase ID: 858085
• Molecular Formular: C20H35N5O2
• Molecular Mass: 377.5242
• Monoisotopic Mass: 377.27907539
• SMILES: c1(c(n(nc1)C)C)CN1CC2(N(CC1)C)CCN(C(=O)OCC(C)C)CC2
• Canonical SMILES: CC(COC(=O)N1CCC2(CC1)CN(CCN2C)Cc1cnn(c1C)C)C
• InChI: InChI=1S/C20H35N5O2/c1-16(2)14-27-19(26)25-8-6-20(7-9-25)15-24(11-10-22(20)4)13-18-12-21-23(5)17(18)3/h12,16H,6-11,13-15H2,1-5H3
• InChIKey: SIHOUWOFVBUKID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• IUPAC Traditional name: 2-methylpropyl 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• Synonyms: isobutyl 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 1.2
• LOG S: -1.97

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4808493
• LogD (pH = 7.4): 0.26399562
• Log P: 1.4302471
• Molar Refractivity: 119.6836 cm^3
• Polarizability: 41.779636 Å^3
• Polar Surface Area: 53.84 Å^2