[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]methylamine

• ChemBase ID: 689087
• Molecular Formular: C19H34N4
• Molecular Mass: 318.50006
• Monoisotopic Mass: 318.27834711
• SMILES: n1[nH]c(c(c1C)CCCN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C)C
• Canonical SMILES: CN(C[C@@H]1CCCN2[C@@H]1CCCC2)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H34N4/c1-15-18(16(2)21-20-15)9-7-11-22(3)14-17-8-6-13-23-12-5-4-10-19(17)23/h17,19H,4-14H2,1-3H3,(H,20,21)/t17-,19+/m0/s1
• InChIKey: GSVFDIJEISITLT-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]methylamine
• IUPAC Traditional name: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]methylamine
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.41048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7869325
• LogD (pH = 7.4): -0.45655447
• Log P: 2.7220848
• Molar Refractivity: 99.3678 cm^3
• Polarizability: 37.97598 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -2.41
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6