(1R,3S)-N-(5-chloro-2-methoxyphenyl)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase ID: 668900
• Molecular Formular: C17H23ClN2O4
• Molecular Mass: 354.82852
• Monoisotopic Mass: 354.13463491
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)Nc1cc(ccc1OC)Cl)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)Nc1cc(Cl)ccc1OC)O
• InChI: InChI=1S/C17H23ClN2O4/c1-23-13-4-3-11(18)9-12(13)19-16(22)20-7-5-17(6-8-20)14(21)10-15(17)24-2/h3-4,9,14-15,21H,5-8,10H2,1-2H3,(H,19,22)/t14-,15+/m1/s1
• InChIKey: PCMQHFPFWIJBSD-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-N-(5-chloro-2-methoxyphenyl)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC Traditional name: (1R,3S)-N-(5-chloro-2-methoxyphenyl)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide
• Synonyms: (1R*,3S*)-N-(5-chloro-2-methoxyphenyl)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.704134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2981215
• LogD (pH = 7.4): 1.2981012
• Log P: 1.2981217
• Molar Refractivity: 92.3622 cm^3
• Polarizability: 35.38627 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -3.23
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 3