(1R,3S)-7-(5-chloropyridine-2-carbonyl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 828149
• Molecular Formular: C16H21ClN2O4
• Molecular Mass: 340.80194
• Monoisotopic Mass: 340.11898484
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(C(=O)c1ncc(cc1)Cl)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc(cn1)Cl)O
• InChI: InChI=1S/C16H21ClN2O4/c17-11-1-2-12(18-10-11)15(22)19-5-3-16(4-6-19)13(21)9-14(16)23-8-7-20/h1-2,10,13-14,20-21H,3-9H2/t13-,14+/m1/s1
• InChIKey: MYQKMZLAMIQTJQ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(5-chloropyridine-2-carbonyl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-(5-chloropyridine-2-carbonyl)-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-[(5-chloro-2-pyridinyl)carbonyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546913
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.119655915
• LogD (pH = 7.4): -0.11965576
• Log P: -0.11965572
• Molar Refractivity: 85.2011 cm^3
• Polarizability: 33.15516 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.38
• LOG S: -2.67
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 4