(1R,3R)-N1-[6-(2-methoxyphenyl)pyridazin-3-yl]cyclopentane-1,3-diamine

• ChemBase ID: 825542
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: n1nc(N[C@H]2C[C@H](N)CC2)ccc1c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C16H20N4O/c1-21-15-5-3-2-4-13(15)14-8-9-16(20-19-14)18-12-7-6-11(17)10-12/h2-5,8-9,11-12H,6-7,10,17H2,1H3,(H,18,20)/t11-,12-/m1/s1
• InChIKey: JLHUHHHETKCOHO-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R)-N1-[6-(2-methoxyphenyl)pyridazin-3-yl]cyclopentane-1,3-diamine
• IUPAC Traditional name: (1R,3R)-N1-[6-(2-methoxyphenyl)pyridazin-3-yl]cyclopentane-1,3-diamine
• Synonyms: (1R*,3R*)-N-[6-(2-methoxyphenyl)pyridazin-3-yl]cyclopentane-1,3-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.27535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5178187
• LogD (pH = 7.4): -0.99863595
• Log P: 1.5067511
• Molar Refractivity: 85.1957 cm^3
• Polarizability: 33.179333 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -1.36
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4