(1R,3S)-7-(5-chloro-2-hydroxybenzoyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 570282
• Molecular Formular: C16H20ClNO4
• Molecular Mass: 325.7873
• Monoisotopic Mass: 325.10808581
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OC)O)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cc(Cl)ccc1O)O
• InChI: InChI=1S/C16H20ClNO4/c1-22-14-9-13(20)16(14)4-6-18(7-5-16)15(21)11-8-10(17)2-3-12(11)19/h2-3,8,13-14,19-20H,4-7,9H2,1H3/t13-,14+/m1/s1
• InChIKey: GWSUYGAWHBTWOZ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6474323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7456442
• LogD (pH = 7.4): 1.5558276
• Log P: 1.7487031
• Molar Refractivity: 83.4186 cm^3
• Polarizability: 32.13648 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -2.16
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2