2-({[(1R,3R)-3-aminocyclopentyl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase ID: 427874
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c12c(nc(cc1O)CN[C@H]1C[C@H](N)CC1)ccc(c2)C
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H21N3O/c1-10-2-5-15-14(6-10)16(20)8-13(19-15)9-18-12-4-3-11(17)7-12/h2,5-6,8,11-12,18H,3-4,7,9,17H2,1H3,(H,19,20)/t11-,12-/m1/s1
• InChIKey: DTXCVRFYMMYEMO-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1R,3R)-3-aminocyclopentyl]amino}methyl)-6-methylquinolin-4-ol
• IUPAC Traditional name: 2-({[(1R,3R)-3-aminocyclopentyl]amino}methyl)-6-methylquinolin-4-ol
• Synonyms: 2-({[(1R*,3R*)-3-aminocyclopentyl]amino}methyl)-6-methylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.01776
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1505053
• LogD (pH = 7.4): -1.1673871
• Log P: 1.1835716
• Molar Refractivity: 79.4238 cm^3
• Polarizability: 32.72804 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.01
• LOG S: -1.89
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 3