2-{[(1S,3aS,6aS)-octahydropentalen-1-yl]amino}pyridine-3-carboxylic acid

• ChemBase ID: 470123
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: c1(c(C(=O)O)cccn1)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: OC(=O)c1cccnc1N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C14H18N2O2/c17-14(18)11-5-2-8-15-13(11)16-12-7-6-9-3-1-4-10(9)12/h2,5,8-10,12H,1,3-4,6-7H2,(H,15,16)(H,17,18)/t9-,10-,12-/m0/s1
• InChIKey: APHANKUNOXYYPP-NHCYSSNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,3aS,6aS)-octahydropentalen-1-yl]amino}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(1S,3aS,6aS)-octahydropentalen-1-ylamino]pyridine-3-carboxylic acid
• Synonyms: 2-[(1S*,3aS*,6aS*)-octahydropentalen-1-ylamino]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4939191
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4432927
• LogD (pH = 7.4): 0.7218727
• Log P: 1.4612358
• Molar Refractivity: 69.8968 cm^3
• Polarizability: 26.18048 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.17
• LOG S: -4.56
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3