[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase ID: 503807
• Molecular Formular: C16H28N4
• Molecular Mass: 276.42032
• Monoisotopic Mass: 276.23139692
• SMILES: n1c(cc([nH]1)C)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H28N4/c1-13-10-15(18-17-13)12-19(2)11-14-6-5-9-20-8-4-3-7-16(14)20/h10,14,16H,3-9,11-12H2,1-2H3,(H,17,18)/t14-,16+/m0/s1
• InChIKey: DZQVJOKXTCMRBQ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC Traditional name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• Synonyms: N-methyl-1-(5-methyl-1H-pyrazol-3-yl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.485347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.891389
• LogD (pH = 7.4): -0.18703438
• Log P: 1.9389566
• Molar Refractivity: 84.8981 cm^3
• Polarizability: 32.600307 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -1.72
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4