4-[(4aS,8aR)-decahydroisoquinolin-2-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide

• ChemBase ID: 490988
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(c2cc(C(=O)NCCO)ncc2)C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: OCCNC(=O)c1nccc(c1)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C17H25N3O2/c21-10-8-19-17(22)16-11-15(5-7-18-16)20-9-6-13-3-1-2-4-14(13)12-20/h5,7,11,13-14,21H,1-4,6,8-10,12H2,(H,19,22)/t13-,14-/m0/s1
• InChIKey: YXZTZWUVWCONKE-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4aS,8aR)-decahydroisoquinolin-2-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 4-[(4aS,8aR)-octahydro-1H-isoquinolin-2-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
• Synonyms: N-(2-hydroxyethyl)-4-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.516078
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4969285
• LogD (pH = 7.4): 1.5605699
• Log P: 1.5614514
• Molar Refractivity: 86.7871 cm^3
• Polarizability: 32.82907 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.28
• LOG S: -2.96
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4